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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:21:31 UTC

Update Date

2021-09-26 22:56:59 UTC

HMDB ID

HMDB0247351

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Butyl-3-(pyridine-4-carbonylamino)thiourea

Description

1-Butyl-3-(pyridine-4-carbonylamino)thiourea belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide. Based on a literature review a significant number of articles have been published on 1-Butyl-3-(pyridine-4-carbonylamino)thiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-butyl-3-(pyridine-4-carbonylamino)thiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Butyl-3-(pyridine-4-carbonylamino)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

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

HMDB0247351
     RDKit          3D
1-Butyl-3-(pyridine-4-carbonylamino)thiourea
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.9492   -0.0583    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.7474    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.1596   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    0.8530   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.0849   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.4380   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.0435   -0.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -0.4410   -0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.0282   -0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.8360    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.0753    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.3362    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    0.9467   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    1.3901    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.5485    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -0.7079    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -1.1833    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.8437    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    0.5920    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.5531    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.6321    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -1.1495   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.9836   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.3197   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    1.4382   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    1.5147    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1164   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.4601   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.0412   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.6595   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    2.4134   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -1.4001    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -2.2113    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
M  END

  Mrv1652309112102212D          

 17 17  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247351

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNC(=S)NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4OS/c1-2-3-6-13-11(17)15-14-10(16)9-4-7-12-8-5-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)(H2,13,15,17)

> <INCHI_KEY>
OOCYXICFMNIYAZ-UHFFFAOYSA-N

> <FORMULA>
C11H16N4OS

> <MOLECULAR_WEIGHT>
252.34

> <EXACT_MASS>
252.104482325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77365997983334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(butylcarbamothioyl)amino]pyridine-4-carboxamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.1206634456666673

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.296096951106673

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206151636435596

> <JCHEM_PKA_STRONGEST_BASIC>
3.192132639297925

> <JCHEM_POLAR_SURFACE_AREA>
66.05

> <JCHEM_REFRACTIVITY>
71.28330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(butylcarbamothioyl)amino]pyridine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247351
     RDKit          3D
1-Butyl-3-(pyridine-4-carbonylamino)thiourea
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.9492   -0.0583    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.7474    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.1596   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    0.8530   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.0849   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.4380   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.0435   -0.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -0.4410   -0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.0282   -0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.8360    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.0753    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.3362    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    0.9467   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    1.3901    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.5485    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -0.7079    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -1.1833    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.8437    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    0.5920    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.5531    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.6321    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -1.1495   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.9836   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.3197   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    1.4382   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    1.5147    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1164   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.4601   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.0412   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.6595   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    2.4134   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -1.4001    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -2.2113    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  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       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       9.336 -11.550   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.338 -11.550   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0247351
HETATM    1  C1  UNL     1      -4.949  -0.058   1.417  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.838  -0.747   0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.473   0.160  -1.045  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.140   0.853  -0.859  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.065  -0.085  -0.714  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.731   0.438  -0.561  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.443   2.044  -0.558  1.00  0.00           S  
HETATM    8  N2  UNL     1       0.368  -0.441  -0.410  1.00  0.00           N  
HETATM    9  N3  UNL     1       1.664   0.028  -0.262  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.743  -0.836   0.068  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.536  -2.075   0.241  1.00  0.00           O  
HETATM   12  C7  UNL     1       4.103  -0.336   0.216  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.488   0.947  -0.086  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.782   1.390   0.072  1.00  0.00           C  
HETATM   15  N4  UNL     1       6.702   0.548   0.536  1.00  0.00           N  
HETATM   16  C10 UNL     1       6.377  -0.708   0.843  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.105  -1.183   0.700  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.105  -0.844   2.200  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.866   0.592   1.415  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.053   0.553   1.631  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.163  -1.632   0.157  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.860  -1.150  -0.164  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.247   0.984  -1.075  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.520  -0.320  -2.023  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.953   1.438  -1.784  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.145   1.515   0.028  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.201  -1.116  -0.719  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.195  -1.460  -0.410  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.853   1.041  -0.393  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.770   1.659  -0.462  1.00  0.00           H  
HETATM   31  H14 UNL     1       6.085   2.413  -0.175  1.00  0.00           H  
HETATM   32  H15 UNL     1       7.129  -1.400   1.222  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.854  -2.211   0.953  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27
CONECT    6    7    7    8
CONECT    8    9   28
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16
CONECT   16   17   17   32
CONECT   17   33
END

HMDB0247351
     RDKit          3D
1-Butyl-3-(pyridine-4-carbonylamino)thiourea
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.9492   -0.0583    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.7474    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.1596   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    0.8530   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.0849   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.4380   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.0435   -0.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -0.4410   -0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.0282   -0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.8360    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.0753    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.3362    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    0.9467   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    1.3901    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.5485    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -0.7079    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -1.1833    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.8437    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    0.5920    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.5531    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.6321    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -1.1495   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.9836   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.3197   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    1.4382   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    1.5147    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1164   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.4601   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.0412   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.6595   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    2.4134   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -1.4001    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -2.2113    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆N₄OS

Average Molecular Weight

252.34

Monoisotopic Molecular Weight

252.104482325

IUPAC Name

N-[(butylcarbamothioyl)amino]pyridine-4-carboxamide

Traditional Name

N-[(butylcarbamothioyl)amino]pyridine-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCCCNC(=S)NNC(=O)C1=CC=NC=C1

InChI Identifier

InChI=1S/C11H16N4OS/c1-2-3-6-13-11(17)15-14-10(16)9-4-7-12-8-5-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)(H2,13,15,17)

InChI Key

OOCYXICFMNIYAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxamides

Alternative Parents

Substituents

Pyridinecarboxamide
Heteroaromatic compound
Thiosemicarbazide
Carboxylic acid hydrazide
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.92	ALOGPS
logP	1.12	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	3.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.28 m³·mol⁻¹	ChemAxon
Polarizability	26.77 Å³	ChemAxon
Number of Rings	1	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]+	157.552	30932474
DeepCCS	[M-H]-	155.194	30932474
DeepCCS	[M-2H]-	188.403	30932474
DeepCCS	[M+Na]+	163.645	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	159.9	32859911
AllCCS	[M+HCOO]-	160.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Butyl-3-(pyridine-4-carbonylamino)thiourea	CCCCNC(=S)NNC(=O)C1=CC=NC=C1	3524.4	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea	CCCCNC(=S)NNC(=O)C1=CC=NC=C1	1924.2	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea	CCCCNC(=S)NNC(=O)C1=CC=NC=C1	2633.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #1	CCCCN(C(=S)NNC(=O)C1=CC=NC=C1)[Si](C)(C)C	2460.9	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #1	CCCCN(C(=S)NNC(=O)C1=CC=NC=C1)[Si](C)(C)C	2400.0	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #1	CCCCN(C(=S)NNC(=O)C1=CC=NC=C1)[Si](C)(C)C	3531.8	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #2	CCCCNC(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C	2432.2	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #2	CCCCNC(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C	2280.1	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #2	CCCCNC(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C	3492.6	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #3	CCCCNC(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2411.1	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #3	CCCCNC(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2188.2	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TMS,isomer #3	CCCCNC(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	3494.2	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #1	CCCCN(C(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2385.8	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #1	CCCCN(C(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2275.9	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #1	CCCCN(C(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	3236.3	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #2	CCCCN(C(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2353.2	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #2	CCCCN(C(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2290.0	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #2	CCCCN(C(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	3216.2	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #3	CCCCNC(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2282.9	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #3	CCCCNC(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2210.4	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TMS,isomer #3	CCCCNC(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	3168.2	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,3TMS,isomer #1	CCCCN(C(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2301.3	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,3TMS,isomer #1	CCCCN(C(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2239.8	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,3TMS,isomer #1	CCCCN(C(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2857.6	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #1	CCCCN(C(=S)NNC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2681.7	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #1	CCCCN(C(=S)NNC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2587.0	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #1	CCCCN(C(=S)NNC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3598.4	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #2	CCCCNC(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2654.4	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #2	CCCCNC(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2489.8	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #2	CCCCNC(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3561.9	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #3	CCCCNC(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2639.0	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #3	CCCCNC(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2414.4	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,1TBDMS,isomer #3	CCCCNC(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3553.7	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #1	CCCCN(C(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.5	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #1	CCCCN(C(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.8	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #1	CCCCN(C(=S)N(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.6	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #2	CCCCN(C(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2767.6	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #2	CCCCN(C(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.5	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #2	CCCCN(C(=S)NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3324.6	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #3	CCCCNC(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2751.7	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #3	CCCCNC(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2629.2	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,2TBDMS,isomer #3	CCCCNC(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3263.0	Standard polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,3TBDMS,isomer #1	CCCCN(C(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.6	Semi standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,3TBDMS,isomer #1	CCCCN(C(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2809.6	Standard non polar	33892256
1-Butyl-3-(pyridine-4-carbonylamino)thiourea,3TBDMS,isomer #1	CCCCN(C(=S)N(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6910000000-e27bcc6d5e27f19a52ac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea 10V, Positive-QTOF	splash10-0udi-0190000000-efde695e0c0fa54d79f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea 20V, Positive-QTOF	splash10-0a4r-2900000000-c225dcf6f9fd620b9161	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea 40V, Positive-QTOF	splash10-001i-9200000000-6452cded5a1fcd52c914	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea 10V, Negative-QTOF	splash10-0udi-0390000000-f11ba6f7a1339337ac4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea 20V, Negative-QTOF	splash10-004l-9200000000-687bfc8afcf7d01bc50d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(pyridine-4-carbonylamino)thiourea 40V, Negative-QTOF	splash10-0006-9000000000-108bc48c396c91c13cc5	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

1268000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

305005

PDB ID

Not Available

ChEBI ID

Not Available

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 1-Butyl-3-(pyridine-4-carbonylamino)thiourea (HMDB0247351)

MOL for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

3D MOL for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

3D SDF for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

3D-SDF for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

PDB for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

3D PDB for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

SMILES for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

INCHI for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

Structure for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

3D Structure for HMDB0247351 (1-Butyl-3-(pyridine-4-carbonylamino)thiourea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra