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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:28:33 UTC

Update Date

2021-09-26 22:51:58 UTC

HMDB ID

HMDB0244309

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-

Description

Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-, also known as N-{4-[({[thio(carbonoimidyl)]amino}imino)methyl]phenyl}ethanimidate, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review very few articles have been published on Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, n-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 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

HMDB0258999
     RDKit          3D
Thioacetazone
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.9213    1.8040    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.3664   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    2.0177   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.2918    0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.2167    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -1.2928    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.8348    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -1.3153    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.9357    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.6035   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -0.6685   -1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.5448   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.7409    0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.6948   -2.0820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.2725   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.2524   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    0.8869    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    2.3930    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.3485   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.1725    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.6825    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.6625    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.8044    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.7929   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.2062    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4548    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.1711   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    1.0811   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
M  END

  Mrv1652309102123282D          

 16 16  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(C=NNC(N)=S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)

> <INCHI_KEY>
SRVJKTDHMYAMHA-UHFFFAOYSA-N

> <FORMULA>
C10H12N4OS

> <MOLECULAR_WEIGHT>
236.29

> <EXACT_MASS>
236.073182196

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.006157671070646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[(carbamothioylamino)imino]methyl}phenyl)acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.9029947233333334

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.137321711102736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707653148734586

> <JCHEM_PKA_STRONGEST_BASIC>
2.4854132286241937

> <JCHEM_POLAR_SURFACE_AREA>
79.51

> <JCHEM_REFRACTIVITY>
69.09559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tubin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258999
     RDKit          3D
Thioacetazone
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.9213    1.8040    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.3664   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    2.0177   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.2918    0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.2167    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -1.2928    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.8348    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -1.3153    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.9357    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.6035   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -0.6685   -1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.5448   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.7409    0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.6948   -2.0820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.2725   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.2524   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    0.8869    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    2.3930    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.3485   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.1725    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.6825    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.6625    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.8044    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.7929   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.2062    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4548    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.1711   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    1.0811   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      -1.334  -6.930   0.000  0.00  0.00           S+0
HETATM   16  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0258999
HETATM    1  C1  UNL     1       4.921   1.804   0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.493   1.366  -0.136  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.860   2.018  -0.984  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.965   0.292   0.602  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.649  -0.217   0.505  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.276  -1.293   1.310  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.009  -1.835   1.264  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.961  -1.315   0.393  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.267  -1.936   0.401  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.227  -1.604  -0.298  1.00  0.00           N  
HETATM   11  N3  UNL     1      -3.435  -0.669  -1.220  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.121   0.545  -0.933  1.00  0.00           C  
HETATM   13  N4  UNL     1      -4.591   0.741   0.393  1.00  0.00           N  
HETATM   14  S1  UNL     1      -4.372   1.695  -2.082  1.00  0.00           S  
HETATM   15  C9  UNL     1      -0.615  -0.272  -0.393  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.669   0.252  -0.324  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.559   0.887   0.224  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.000   2.393   1.002  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.316   2.349  -0.788  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.644  -0.173   1.301  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.032  -1.682   1.975  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.255  -2.663   1.893  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.443  -2.804   1.103  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.104  -0.793  -2.221  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.228   0.206   1.193  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.331   1.455   0.554  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.301   0.171  -1.076  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.860   1.081  -0.984  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20
CONECT    5    6    6   16
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   15
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   12   24
CONECT   12   13   14   14
CONECT   13   25   26
CONECT   15   16   16   27
CONECT   16   28
END

HMDB0258999
     RDKit          3D
Thioacetazone
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.9213    1.8040    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.3664   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    2.0177   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.2918    0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.2167    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -1.2928    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.8348    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -1.3153    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.9357    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.6035   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -0.6685   -1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.5448   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.7409    0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.6948   -2.0820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.2725   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.2524   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    0.8869    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    2.3930    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.3485   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.1725    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.6825    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.6625    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.8044    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.7929   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.2062    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4548    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.1711   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    1.0811   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[({[thio(carbonoimidyl)]amino}imino)methyl]phenyl}ethanimidate	HMDB

Chemical Formula

C₁₀H₁₂N₄OS

Average Molecular Weight

236.29

Monoisotopic Molecular Weight

236.073182196

IUPAC Name

N-(4-{[(carbamothioylamino)imino]methyl}phenyl)acetamide

Traditional Name

tubin

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC=C(C=NNC(N)=S)C=C1

InChI Identifier

InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)

InChI Key

SRVJKTDHMYAMHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Thiosemicarbazone
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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)

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	1.75	ALOGPS
logP	0.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.1 m³·mol⁻¹	ChemAxon
Polarizability	25.01 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]+	149.535	30932474
DeepCCS	[M-H]-	147.14	30932474
DeepCCS	[M-2H]-	180.328	30932474
DeepCCS	[M+Na]+	155.544	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #1	CC(=O)NC1=CC=C(C=NNC(=S)N[Si](C)(C)C)C=C1	2788.9	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #1	CC(=O)NC1=CC=C(C=NNC(=S)N[Si](C)(C)C)C=C1	2566.0	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #1	CC(=O)NC1=CC=C(C=NNC(=S)N[Si](C)(C)C)C=C1	4236.6	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(N)=S)C=C1)[Si](C)(C)C	2525.6	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(N)=S)C=C1)[Si](C)(C)C	2456.6	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(N)=S)C=C1)[Si](C)(C)C	4286.9	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(N)=S)[Si](C)(C)C)C=C1	2703.1	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(N)=S)[Si](C)(C)C)C=C1	2607.6	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(N)=S)[Si](C)(C)C)C=C1	4172.5	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #1	CC(=O)N(C1=CC=C(C=NNC(=S)N[Si](C)(C)C)C=C1)[Si](C)(C)C	2588.9	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #1	CC(=O)N(C1=CC=C(C=NNC(=S)N[Si](C)(C)C)C=C1)[Si](C)(C)C	2461.8	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #1	CC(=O)N(C1=CC=C(C=NNC(=S)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3887.9	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #2	CC(=O)NC1=CC=C(C=NN(C(=S)N[Si](C)(C)C)[Si](C)(C)C)C=C1	2796.7	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #2	CC(=O)NC1=CC=C(C=NN(C(=S)N[Si](C)(C)C)[Si](C)(C)C)C=C1	2622.8	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #2	CC(=O)NC1=CC=C(C=NN(C(=S)N[Si](C)(C)C)[Si](C)(C)C)C=C1	3871.5	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #3	CC(=O)NC1=CC=C(C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2853.8	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #3	CC(=O)NC1=CC=C(C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2635.1	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #3	CC(=O)NC1=CC=C(C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3829.1	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #4	CC(=O)N(C1=CC=C(C=NN(C(N)=S)[Si](C)(C)C)C=C1)[Si](C)(C)C	2526.0	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #4	CC(=O)N(C1=CC=C(C=NN(C(N)=S)[Si](C)(C)C)C=C1)[Si](C)(C)C	2589.0	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TMS,isomer #4	CC(=O)N(C1=CC=C(C=NN(C(N)=S)[Si](C)(C)C)C=C1)[Si](C)(C)C	3907.0	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2557.4	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2538.0	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3478.8	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2634.0	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2580.1	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3445.3	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2818.4	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2648.5	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3457.4	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,4TMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2622.5	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,4TMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2565.0	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,4TMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3087.3	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C=NNC(=S)N[Si](C)(C)C(C)(C)C)C=C1	3050.8	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C=NNC(=S)N[Si](C)(C)C(C)(C)C)C=C1	2755.1	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C=NNC(=S)N[Si](C)(C)C(C)(C)C)C=C1	4161.9	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	2754.4	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	2676.3	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	4255.0	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(N)=S)[Si](C)(C)C(C)(C)C)C=C1	2982.2	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(N)=S)[Si](C)(C)C(C)(C)C)C=C1	2776.3	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,1TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(N)=S)[Si](C)(C)C(C)(C)C)C=C1	4125.4	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NNC(=S)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3067.2	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NNC(=S)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2910.4	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NNC(=S)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3834.7	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #2	CC(=O)NC1=CC=C(C=NN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3324.2	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #2	CC(=O)NC1=CC=C(C=NN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3017.1	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #2	CC(=O)NC1=CC=C(C=NN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3778.0	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3327.5	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3073.2	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3783.2	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #4	CC(=O)N(C1=CC=C(C=NN(C(N)=S)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3015.7	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #4	CC(=O)N(C1=CC=C(C=NN(C(N)=S)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2992.6	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,2TBDMS,isomer #4	CC(=O)N(C1=CC=C(C=NN(C(N)=S)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3900.2	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3232.4	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3141.3	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3522.8	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3243.1	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3264.5	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #2	CC(=O)N(C1=CC=C(C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3503.4	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3545.1	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3266.2	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,3TBDMS,isomer #3	CC(=O)NC1=CC=C(C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3461.1	Standard polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3491.4	Semi standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3351.7	Standard non polar	33892256
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3295.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5920000000-b99a1e4fd9988e7f4679	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 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 - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 10V, Positive-QTOF	splash10-000i-0090000000-126651e1b1573a3e87d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 20V, Positive-QTOF	splash10-000j-0950000000-7b443eef9acca9963d06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 40V, Positive-QTOF	splash10-014i-3900000000-0383d3d0efb5608f9dd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 10V, Negative-QTOF	splash10-000i-1090000000-08e952f66b323b5c76ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 20V, Negative-QTOF	splash10-0550-9680000000-5fac4a2203a7bf42de6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- 40V, Negative-QTOF	splash10-0a5c-5900000000-e709a3ef3937f6d35c05	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

2015521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7692

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 Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- (HMDB0244309)

MOL for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

3D MOL for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

3D SDF for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

3D-SDF for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

PDB for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

3D PDB for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

SMILES for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

INCHI for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

Structure for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

3D Structure for HMDB0244309 (Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra