Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:46:08 UTC

Update Date

2021-09-26 23:15:09 UTC

HMDB ID

HMDB0258336

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile

Description

SL-327, also known as SL 327, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a small amount of articles have been published on SL-327. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-3-amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258336
     RDKit          3D
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.1449   -1.5314    3.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.9981    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.3324    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.0429    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.6140   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -0.4917    1.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.1639    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.4656    2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -0.2720    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.2611    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    0.4790    0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.5730   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    0.3616   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.0873   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.4567   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    1.9198   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.0572   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -0.2785   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -0.7423   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.1915   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -2.4400    0.9280 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -2.8505   -1.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.7605   -0.6350 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.1428   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.6569   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.8818    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.5183    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    1.3437   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.2623    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.9900   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.6074   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.1292    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    2.9900   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.5033   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.9493   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 13  7  1  0
 19 14  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END


  Mrv1652309112121462D          

 23 24  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  3  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258336

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2

> <INCHI_KEY>
JLOXTZFYJNCPIS-UHFFFAOYSA-N

> <FORMULA>
C16H12F3N3S

> <MOLECULAR_WEIGHT>
335.35

> <EXACT_MASS>
335.070403061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.932490171427872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8034683499999993

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.906069980142687

> <JCHEM_POLAR_SURFACE_AREA>
75.83

> <JCHEM_REFRACTIVITY>
97.01380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258336
     RDKit          3D
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.1449   -1.5314    3.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.9981    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.3324    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.0429    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.6140   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -0.4917    1.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.1639    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.4656    2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -0.2720    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.2611    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    0.4790    0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.5730   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    0.3616   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.0873   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.4567   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    1.9198   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.0572   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -0.2785   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -0.7423   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.1915   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -2.4400    0.9280 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -2.8505   -1.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.7605   -0.6350 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.1428   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.6569   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.8818    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.5183    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    1.3437   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.2623    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.9900   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.6074   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.1292    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    2.9900   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.5033   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.9493   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 13  7  1  0
 19 14  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       6.668  -0.770   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       3.437  -3.286   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       1.897  -5.954   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18    7   19                                                       
CONECT   19   18                                                            
CONECT   20    4   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0258336
HETATM    1  N1  UNL     1      -2.145  -1.531   3.125  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.963  -0.998   2.084  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.711  -0.332   0.853  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.444  -0.043   0.558  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.159   0.614  -0.652  1.00  0.00           N  
HETATM    6  S1  UNL     1       0.825  -0.492   1.676  1.00  0.00           S  
HETATM    7  C4  UNL     1       2.475  -0.164   1.174  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.491  -0.466   2.071  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.826  -0.272   1.820  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.192   0.261   0.588  1.00  0.00           C  
HETATM   11  N3  UNL     1       6.554   0.479   0.284  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.208   0.573  -0.329  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.849   0.362  -0.039  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.752   0.087  -0.023  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.832   1.457  -0.322  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.779   1.920  -1.206  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.665   1.057  -1.813  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.599  -0.279  -1.531  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.630  -0.742  -0.629  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.627  -2.192  -0.390  1.00  0.00           C  
HETATM   21  F1  UNL     1      -3.911  -2.440   0.928  1.00  0.00           F  
HETATM   22  F2  UNL     1      -4.610  -2.850  -1.121  1.00  0.00           F  
HETATM   23  F3  UNL     1      -2.387  -2.761  -0.635  1.00  0.00           F  
HETATM   24  H1  UNL     1      -0.089   0.143  -1.580  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.006   1.657  -0.699  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.185  -0.882   3.030  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.602  -0.518   2.545  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.859   1.344  -0.216  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.255  -0.262   0.579  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.440   0.990  -1.301  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.121   0.607  -0.767  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.139   2.129   0.164  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.778   2.990  -1.386  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.377   1.503  -2.494  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.288  -0.949  -2.004  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5    6
CONECT    5   24   25
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   12
CONECT   11   28   29
CONECT   12   13   13   30
CONECT   13   31
CONECT   14   15   15   19
CONECT   15   16   32
CONECT   16   17   17   33
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20
CONECT   20   21   22   23
END

HMDB0258336
     RDKit          3D
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.1449   -1.5314    3.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.9981    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.3324    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.0429    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.6140   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -0.4917    1.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.1639    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.4656    2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -0.2720    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.2611    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    0.4790    0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.5730   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    0.3616   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.0873   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.4567   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    1.9198   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.0572   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -0.2785   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -0.7423   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.1915   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -2.4400    0.9280 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -2.8505   -1.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.7605   -0.6350 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.1428   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.6569   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.8818    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.5183    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    1.3437   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.2623    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.9900   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.6074   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.1292    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    2.9900   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.5033   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.9493   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 13  7  1  0
 19 14  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Amino-3-[(4-aminophenyl)thio]-2-[2-(trifluoromethyl)phenyl]-2-propenenitrile	ChEBI
alpha-{amino[(4-aminophenyl)thio]methylene}-2-(trifluoromethyl)benzeneacetonitrile	ChEBI
SL 327	ChEBI
SL327	ChEBI
a-{amino[(4-aminophenyl)thio]methylene}-2-(trifluoromethyl)benzeneacetonitrile	Generator
Α-{amino[(4-aminophenyl)thio]methylene}-2-(trifluoromethyl)benzeneacetonitrile	Generator

Chemical Formula

C₁₆H₁₂F₃N₃S

Average Molecular Weight

335.35

Monoisotopic Molecular Weight

335.070403061

IUPAC Name

3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

Traditional Name

3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

CAS Registry Number

Not Available

SMILES

NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F

InChI Identifier

InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2

InChI Key

JLOXTZFYJNCPIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Aryl thioether
Aniline or substituted anilines
Ketene acetal or derivatives
Carbonitrile
Nitrile
Sulfenyl compound
Alkyl fluoride
Primary amine
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Amine
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.75	ALOGPS
logP	3.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.01 m³·mol⁻¹	ChemAxon
Polarizability	30.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.203	30932474
DeepCCS	[M-H]-	173.845	30932474
DeepCCS	[M-2H]-	207.605	30932474
DeepCCS	[M+Na]+	182.833	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile	NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3554.2	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile	NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2593.4	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile	NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2850.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TMS,isomer #1	C[Si](C)(C)NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2724.2	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TMS,isomer #1	C[Si](C)(C)NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2449.9	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TMS,isomer #1	C[Si](C)(C)NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3343.9	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1	2794.6	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1	2425.9	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1	3212.7	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #1	C[Si](C)(C)NC(SC1=CC=C(N[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2832.3	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #1	C[Si](C)(C)NC(SC1=CC=C(N[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2513.6	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #1	C[Si](C)(C)NC(SC1=CC=C(N[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2908.1	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #2	C[Si](C)(C)N(C(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C	2780.7	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #2	C[Si](C)(C)N(C(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C	2293.9	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #2	C[Si](C)(C)N(C(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C	3191.1	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1)[Si](C)(C)C	2703.2	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1)[Si](C)(C)C	2522.5	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1)[Si](C)(C)C	3039.1	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(SC(=C(C#N)C2=CC=CC=C2C(F)(F)F)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2906.9	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(SC(=C(C#N)C2=CC=CC=C2C(F)(F)F)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2316.5	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(SC(=C(C#N)C2=CC=CC=C2C(F)(F)F)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2797.3	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TMS,isomer #2	C[Si](C)(C)NC(SC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2734.4	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TMS,isomer #2	C[Si](C)(C)NC(SC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2588.6	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TMS,isomer #2	C[Si](C)(C)NC(SC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2730.9	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,4TMS,isomer #1	C[Si](C)(C)N(C(SC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C	2822.0	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,4TMS,isomer #1	C[Si](C)(C)N(C(SC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C	2387.8	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,4TMS,isomer #1	C[Si](C)(C)N(C(SC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C	2660.2	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2906.1	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2684.2	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3370.0	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1	2936.7	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1	2632.8	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1	3286.1	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3179.7	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2928.7	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3098.9	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C(C)(C)C	3152.7	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C(C)(C)C	2646.9	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(SC1=CC=C(N)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C(C)(C)C	3294.9	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	3089.7	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2888.0	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(SC(N)=C(C#N)C2=CC=CC=C2C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	3179.2	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(SC(=C(C#N)C2=CC=CC=C2C(F)(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3444.0	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(SC(=C(C#N)C2=CC=CC=C2C(F)(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2828.1	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(SC(=C(C#N)C2=CC=CC=C2C(F)(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3052.5	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3302.5	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	3140.2	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(SC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F	2994.3	Standard polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(SC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C(C)(C)C	3591.7	Semi standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(SC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C(C)(C)C	3042.6	Standard non polar	33892256
(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(SC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=C(C#N)C1=CC=CC=C1C(F)(F)F)[Si](C)(C)C(C)(C)C	2997.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-1922000000-54db03cc78538743243b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21465186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906275

PDB ID

Not Available

ChEBI ID

92211

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile (HMDB0258336)

MOL for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

3D MOL for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

3D SDF for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

3D-SDF for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

PDB for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

3D PDB for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

SMILES for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

INCHI for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

Structure for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

3D Structure for HMDB0258336 ((Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra