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Showing metabocard for 4-(Dimethylamino)butyl carbamimidothioate (HMDB0246305)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:20:01 UTC
Update Date2021-09-26 22:55:18 UTC
HMDB IDHMDB0246305
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(Dimethylamino)butyl carbamimidothioate
Description4-(Dimethylamino)butyl carbamimidothioate, also known as SK and F 91488, dihydrobromide or 4-(dimethylamino)butyl imidothiocarbamic acid, belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on 4-(Dimethylamino)butyl carbamimidothioate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(dimethylamino)butyl carbamimidothioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Dimethylamino)butyl carbamimidothioate 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 HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

4DI
  Mrv0541 02241213122D          

 11 10  0  0  0  0            999 V2000
   -2.0472    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.3371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    0.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

HMDB0246305
     RDKit          3D
4-(Dimethylamino)butyl carbamimidothioate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.9256    1.0239   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.1535   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.2246   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.6649    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.3207    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.2163    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.8331    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.9576    0.0696 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.5473   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.6619   -1.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.6520    0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.2878    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    1.8926   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    1.0661   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.5317   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1420   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.8868   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.8824    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.6167   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.4424   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.3245    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -0.2861    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.1857    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    0.5618    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    1.7861    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    0.1366   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -2.4900    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.6257    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END
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3D SDF for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

4DI
  Mrv0541 02241213122D          

 11 10  0  0  0  0            999 V2000
   -2.0472    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.3371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    0.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246305

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

> <INCHI_KEY>
UFYJLJINUGVUHO-UHFFFAOYSA-N

> <FORMULA>
C7H17N3S

> <MOLECULAR_WEIGHT>
175.295

> <EXACT_MASS>
175.114318249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.780393041599382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(carbamimidoylsulfanyl)butyl]dimethylamine

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.9056494629999999

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.652138888567585

> <JCHEM_POLAR_SURFACE_AREA>
53.11

> <JCHEM_REFRACTIVITY>
62.5576

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(carbamimidoylsulfanyl)butyl]dimethylamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

HMDB0246305
     RDKit          3D
4-(Dimethylamino)butyl carbamimidothioate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.9256    1.0239   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.1535   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.2246   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.6649    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.3207    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.2163    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.8331    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.9576    0.0696 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.5473   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.6619   -1.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.6520    0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.2878    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    1.8926   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    1.0661   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.5317   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1420   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.8868   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.8824    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.6167   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.4424   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.3245    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -0.2861    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.1857    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    0.5618    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    1.7861    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    0.1366   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -2.4900    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.6257    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END
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PDB for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4DI                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.821   0.141   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.488  -0.629   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.154   0.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.180  -0.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.514   0.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.848  -0.629   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.182   0.141   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.515  -0.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.182   1.681   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.155  -0.629   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.821   1.681   0.000  0.00  0.00           N+0
CONECT    1    2   10   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

COMPND    HMDB0246305
HETATM    1  C1  UNL     1      -2.926   1.024  -0.745  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.188  -0.154  -1.030  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.907  -1.225  -1.637  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.385  -0.665   0.055  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.278   0.321   0.293  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.583  -0.216   1.443  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.675   0.833   1.627  1.00  0.00           C  
HETATM    8  S1  UNL     1       2.586   0.958   0.070  1.00  0.00           S  
HETATM    9  C7  UNL     1       3.477  -0.547  -0.250  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.178  -0.662  -1.316  1.00  0.00           N  
HETATM   11  N3  UNL     1       3.439  -1.652   0.657  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.005   1.288   0.330  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.366   1.893  -1.205  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.934   1.066  -1.224  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.321  -1.532  -2.554  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.962  -2.142  -1.017  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.925  -0.887  -1.926  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.966  -0.882   0.963  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.927  -1.617  -0.293  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.335   0.442  -0.619  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.672   1.324   0.573  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.076  -0.286   2.344  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.978  -1.186   1.115  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.363   0.562   2.468  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.151   1.786   1.860  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.213   0.137  -1.981  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.868  -2.490   0.448  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.995  -1.626   1.554  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9
CONECT    9   10   10   11
CONECT   10   26
CONECT   11   27   28
END
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SMILES for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

CN(C)CCCCSC(N)=N
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INCHI for HMDB0246305 (4-(Dimethylamino)butyl carbamimidothioate)

InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(Dimethylamino)butyl carbamimidothioic acidGenerator
4-(DIMETHYLAMINO)butyl imidothiocarbamic acidHMDB
SK And F-91488HMDB
SK And F 91488, dihydrobromideHMDB
SK And F 91488HMDB
SK And F 91488, dihydrochlorideHMDB
Chemical FormulaC7H17N3S
Average Molecular Weight175.295
Monoisotopic Molecular Weight175.114318249
IUPAC Name[4-(carbamimidoylsulfanyl)butyl]dimethylamine
Traditional Name[4-(carbamimidoylsulfanyl)butyl]dimethylamine
CAS Registry NumberNot Available
SMILES
CN(C)CCCCSC(N)=N
InChI Identifier
InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
InChI KeyUFYJLJINUGVUHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothioureas
Sub ClassNot Available
Direct ParentIsothioureas
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • Isothiourea
  • Sulfenyl compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.31ALOGPS
logP0.91ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)10.65ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.11 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.56 m³·mol⁻¹ChemAxon
Polarizability20.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.24330932474
DeepCCS[M-H]-141.71930932474
DeepCCS[M-2H]-178.15930932474
DeepCCS[M+Na]+153.47530932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-147.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Dimethylamino)butyl carbamimidothioateCN(C)CCCCSC(N)=N2332.2Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioateCN(C)CCCCSC(N)=N1443.9Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioateCN(C)CCCCSC(N)=N1634.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Dimethylamino)butyl carbamimidothioate,1TMS,isomer #1CN(C)CCCCSC(=N)N[Si](C)(C)C1846.7Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TMS,isomer #1CN(C)CCCCSC(=N)N[Si](C)(C)C1626.6Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TMS,isomer #1CN(C)CCCCSC(=N)N[Si](C)(C)C2827.8Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TMS,isomer #2CN(C)CCCCSC(N)=N[Si](C)(C)C1749.0Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TMS,isomer #2CN(C)CCCCSC(N)=N[Si](C)(C)C1540.5Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TMS,isomer #2CN(C)CCCCSC(N)=N[Si](C)(C)C2752.0Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C)N[Si](C)(C)C1842.0Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C)N[Si](C)(C)C1587.6Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C)N[Si](C)(C)C2442.4Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TMS,isomer #2CN(C)CCCCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1898.5Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TMS,isomer #2CN(C)CCCCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1821.4Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TMS,isomer #2CN(C)CCCCSC(=N)N([Si](C)(C)C)[Si](C)(C)C2429.0Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,3TMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1892.1Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,3TMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1731.4Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,3TMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2076.7Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TBDMS,isomer #1CN(C)CCCCSC(=N)N[Si](C)(C)C(C)(C)C2082.2Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TBDMS,isomer #1CN(C)CCCCSC(=N)N[Si](C)(C)C(C)(C)C1816.8Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TBDMS,isomer #1CN(C)CCCCSC(=N)N[Si](C)(C)C(C)(C)C2737.0Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TBDMS,isomer #2CN(C)CCCCSC(N)=N[Si](C)(C)C(C)(C)C1990.2Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TBDMS,isomer #2CN(C)CCCCSC(N)=N[Si](C)(C)C(C)(C)C1724.8Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,1TBDMS,isomer #2CN(C)CCCCSC(N)=N[Si](C)(C)C(C)(C)C2826.1Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TBDMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2301.3Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TBDMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1941.7Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TBDMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2463.0Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TBDMS,isomer #2CN(C)CCCCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2303.1Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TBDMS,isomer #2CN(C)CCCCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2177.5Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,2TBDMS,isomer #2CN(C)CCCCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2510.7Standard polar33892256
4-(Dimethylamino)butyl carbamimidothioate,3TBDMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2546.9Semi standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,3TBDMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2203.0Standard non polar33892256
4-(Dimethylamino)butyl carbamimidothioate,3TBDMS,isomer #1CN(C)CCCCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2337.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-657a2b93c4b9c47fb5362017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 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 - 4-(Dimethylamino)butyl carbamimidothioate 10V, Positive-QTOFsplash10-001i-0900000000-bfcc0be163e56ebb7ed62017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 20V, Positive-QTOFsplash10-0udi-5900000000-8545086a723d2a299dfc2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 40V, Positive-QTOFsplash10-0r33-9200000000-708d238f18e30aa1d1752017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 10V, Negative-QTOFsplash10-00fr-8900000000-c2208eef71152c2f44a12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 20V, Negative-QTOFsplash10-003r-9400000000-cf279e7fd9cd377f36082017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 40V, Negative-QTOFsplash10-052f-9000000000-d342274acac0430006802017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 10V, Positive-QTOFsplash10-004i-0900000000-f9b2b9334e6f811a83532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 20V, Positive-QTOFsplash10-0zmj-9300000000-1eca2930a720426bdefe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 40V, Positive-QTOFsplash10-0a4l-9000000000-1827e2fd0741e3439d4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 10V, Negative-QTOFsplash10-00di-0900000000-4ec97eb380e7b71721af2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 20V, Negative-QTOFsplash10-001i-4900000000-6e0ab6bee6b2946e52752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)butyl carbamimidothioate 40V, Negative-QTOFsplash10-0a4l-9000000000-9d9196636d1e9d17a5ab2021-10-12Wishart 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 IDDB07106
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5037
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5227
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 ]