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Showing metabocard for 1-(1-Naphthyl)-2-thiourea (HMDB0243772)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:00:11 UTC
Update Date2021-09-26 22:51:03 UTC
HMDB IDHMDB0243772
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(1-Naphthyl)-2-thiourea
DescriptionN-(naphthalen-1-yl)carbamimidothioic acid, also known as alpha-naphthylthiourea, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on N-(naphthalen-1-yl)carbamimidothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1-naphthyl)-2-thiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1-Naphthyl)-2-thiourea 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)


  Mrv1572004191601102D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434    1.2375    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
    2.1434   -0.4125    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)

HMDB0243772
     RDKit          3D
1-(1-Naphthyl)-2-thiourea
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.4219   -0.8973    1.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.3164    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.4577   -1.2478 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.3918   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.2968    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.6884    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -2.3727    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -1.6977    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.3369    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.3096   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    1.6661   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.4025   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    1.7377   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3664   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.8509    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.8695   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    1.3987   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -2.1882    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.4624    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.2643    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.2916    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    2.2027   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    3.4738   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    2.3025   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)


  Mrv1572004191601102D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434    1.2375    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
    2.1434   -0.4125    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243772

> <DATABASE_NAME>
hmdb

> <SMILES>
SC(=N)NC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)

> <INCHI_KEY>
PIVQQUNOTICCSA-UHFFFAOYSA-N

> <FORMULA>
C11H10N2S

> <MOLECULAR_WEIGHT>
202.28

> <EXACT_MASS>
202.056469504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.68838315808532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(naphthalen-1-yl)carbamimidothioic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.841561370410855

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6690957559334256

> <JCHEM_PKA_STRONGEST_BASIC>
12.73815043249277

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
73.1115

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-naphthylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)

HMDB0243772
     RDKit          3D
1-(1-Naphthyl)-2-thiourea
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.4219   -0.8973    1.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.3164    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.4577   -1.2478 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.3918   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.2968    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.6884    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -2.3727    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -1.6977    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.3369    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.3096   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    1.6661   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.4025   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    1.7377   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3664   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.8509    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.8695   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    1.3987   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -2.1882    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.4624    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.2643    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.2916    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    2.2027   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    3.4738   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    2.3025   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       4.001  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    8                                                       
CONECT    5    3    8                                                       
CONECT    6    2    9                                                       
CONECT    7    3   10                                                       
CONECT    8    4    5    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    7    9   13                                                  
CONECT   11   12   13   14                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)

COMPND    HMDB0243772
HETATM    1  N1  UNL     1       3.422  -0.897   1.171  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.144  -0.316   0.067  1.00  0.00           C  
HETATM    3  S1  UNL     1       4.338  -0.458  -1.248  1.00  0.00           S  
HETATM    4  N2  UNL     1       1.915   0.392  -0.026  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.664  -0.297   0.049  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.689  -1.688   0.218  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.493  -2.373   0.293  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.687  -1.698   0.204  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.738  -0.337   0.039  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.968   0.310  -0.047  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.965   1.666  -0.212  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.816   2.402  -0.294  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.594   1.738  -0.205  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.544   0.366  -0.039  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.769  -0.851   1.970  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.617   0.870  -1.689  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.988   1.399  -0.148  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.630  -2.188   0.284  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.494  -3.462   0.425  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.622  -2.264   0.267  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.860  -0.292   0.020  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.914   2.203  -0.283  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.789   3.474  -0.423  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.310   2.302  -0.268  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17
CONECT    5    6    6   14
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
END
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SMILES for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)

SC(=N)NC1=CC=CC2=CC=CC=C12
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INCHI for HMDB0243772 (1-(1-Naphthyl)-2-thiourea)

InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-NaphthylthioureaKegg
a-NaphthylthioureaGenerator
Α-naphthylthioureaGenerator
N-(Naphthalen-1-yl)carbamimidothioateGenerator
1-NaphthylthioureaMeSH
ANTUMeSH
DiraxMeSH
alpha-Naphthyl thioureaMeSH
Chemical FormulaC11H10N2S
Average Molecular Weight202.28
Monoisotopic Molecular Weight202.056469504
IUPAC NameN-(naphthalen-1-yl)carbamimidothioic acid
Traditional Nameα-naphthylthiourea
CAS Registry NumberNot Available
SMILES
SC(=N)NC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)
InChI KeyPIVQQUNOTICCSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Thiourea
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.79ALOGPS
logP3.84ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.67ChemAxon
pKa (Strongest Basic)12.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area35.88 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.11 m³·mol⁻¹ChemAxon
Polarizability21.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-178.80230932474
DeepCCS[M+Na]+154.3430932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+146.432859911
AllCCS[M+Na]+147.532859911
AllCCS[M-H]-142.032859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(1-Naphthyl)-2-thioureaSC(=N)NC1=CC=CC2=CC=CC=C123366.0Standard polar33892256
1-(1-Naphthyl)-2-thioureaSC(=N)NC1=CC=CC2=CC=CC=C122006.7Standard non polar33892256
1-(1-Naphthyl)-2-thioureaSC(=N)NC1=CC=CC2=CC=CC=C122351.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #1C[Si](C)(C)SC(=N)NC1=CC=CC2=CC=CC=C122239.2Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #1C[Si](C)(C)SC(=N)NC1=CC=CC2=CC=CC=C122028.2Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #1C[Si](C)(C)SC(=N)NC1=CC=CC2=CC=CC=C123334.3Standard polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #2C[Si](C)(C)N=C(S)NC1=CC=CC2=CC=CC=C122181.7Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #2C[Si](C)(C)N=C(S)NC1=CC=CC2=CC=CC=C121973.4Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #2C[Si](C)(C)N=C(S)NC1=CC=CC2=CC=CC=C123018.5Standard polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #3C[Si](C)(C)N(C(=N)S)C1=CC=CC2=CC=CC=C122070.8Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #3C[Si](C)(C)N(C(=N)S)C1=CC=CC2=CC=CC=C122036.7Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TMS,isomer #3C[Si](C)(C)N(C(=N)S)C1=CC=CC2=CC=CC=C123001.4Standard polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #1C[Si](C)(C)N=C(NC1=CC=CC2=CC=CC=C12)S[Si](C)(C)C2237.2Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #1C[Si](C)(C)N=C(NC1=CC=CC2=CC=CC=C12)S[Si](C)(C)C2087.0Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #1C[Si](C)(C)N=C(NC1=CC=CC2=CC=CC=C12)S[Si](C)(C)C3107.0Standard polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #2C[Si](C)(C)SC(=N)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2164.2Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #2C[Si](C)(C)SC(=N)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2177.2Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #2C[Si](C)(C)SC(=N)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2963.2Standard polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #3C[Si](C)(C)N=C(S)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2141.4Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #3C[Si](C)(C)N=C(S)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2078.7Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TMS,isomer #3C[Si](C)(C)N=C(S)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2786.0Standard polar33892256
1-(1-Naphthyl)-2-thiourea,3TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2224.9Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,3TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2182.1Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,3TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C2604.7Standard polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC1=CC=CC2=CC=CC=C122516.2Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC1=CC=CC2=CC=CC=C122245.3Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC1=CC=CC2=CC=CC=C123321.4Standard polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(S)NC1=CC=CC2=CC=CC=C122475.4Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(S)NC1=CC=CC2=CC=CC=C122148.7Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(S)NC1=CC=CC2=CC=CC=C123093.3Standard polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)S)C1=CC=CC2=CC=CC=C122386.3Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)S)C1=CC=CC2=CC=CC=C122241.4Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)S)C1=CC=CC2=CC=CC=C123057.9Standard polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=CC=CC2=CC=CC=C12)S[Si](C)(C)C(C)(C)C2751.5Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=CC=CC2=CC=CC=C12)S[Si](C)(C)C(C)(C)C2462.0Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=CC=CC2=CC=CC=C12)S[Si](C)(C)C(C)(C)C3087.6Standard polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2683.7Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2611.2Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C3004.9Standard polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2651.3Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2461.4Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2942.2Standard polar33892256
1-(1-Naphthyl)-2-thiourea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2927.6Semi standard non polar33892256
1-(1-Naphthyl)-2-thiourea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2708.0Standard non polar33892256
1-(1-Naphthyl)-2-thiourea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2876.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-Naphthyl)-2-thiourea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fr6-1910000000-72bc61885697f41495852021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-Naphthyl)-2-thiourea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 10V, Positive-QTOFsplash10-0udi-1190000000-70c93ea77cf16c5b1bef2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 20V, Positive-QTOFsplash10-0uxu-0950000000-e04cc9124c862068f38b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 40V, Positive-QTOFsplash10-0a4i-9400000000-e2e6f4c1abe121acaf062016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 10V, Negative-QTOFsplash10-052f-4920000000-dc732e912b9f551e11a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 20V, Negative-QTOFsplash10-052f-5900000000-61b7e21ed1f4c3deb8c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 40V, Negative-QTOFsplash10-0a4i-9500000000-6b788a3dc32224e9f9962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 10V, Positive-QTOFsplash10-0udl-0590000000-2726d935de0c7dd0971b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 20V, Positive-QTOFsplash10-0006-0930000000-bb26dbe338ab8e90f8762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 40V, Positive-QTOFsplash10-014i-4900000000-74e4fcd411a2901a66c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 10V, Negative-QTOFsplash10-014i-0900000000-1ba6c7cf3004ee08cdb72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 20V, Negative-QTOFsplash10-0006-2900000000-99386f2f513ad595d2932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Naphthyl)-2-thiourea 40V, Negative-QTOFsplash10-0006-1900000000-b9d05e01510ed9420c392021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID643492
KEGG Compound IDC19136
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]