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Showing metabocard for Sulfacarbamide (HMDB0258571)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:12:33 UTC
Update Date2021-09-26 23:15:33 UTC
HMDB IDHMDB0258571
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfacarbamide
DescriptionN-(4-aminobenzenesulfonyl)carbamimidic acid belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on N-(4-aminobenzenesulfonyl)carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfacarbamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfacarbamide 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 HMDB0258571 (Sulfacarbamide)


  Mrv1572004221605202D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
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3D MOL for HMDB0258571 (Sulfacarbamide)

HMDB0258571
     RDKit          3D
Sulfacarbamide
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7034   -0.4341    1.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.0037    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    0.9926    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.5327   -1.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.1380   -1.7868 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9574   -0.5562   -3.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.5735   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.0456   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.0478    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.0282    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -0.0602    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.0767    1.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.0851   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.0341   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.1805    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7126    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -1.3432   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.9069    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.8321    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    0.0009    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.1739    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.9412   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.8565   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0258571 (Sulfacarbamide)


  Mrv1572004221605202D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258571

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)

> <INCHI_KEY>
WVAKABMNNSMCDK-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O3S

> <MOLECULAR_WEIGHT>
215.23

> <EXACT_MASS>
215.036462336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.51263074268534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)carbamimidic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.6138068843073351

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.74507832354967

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6026756897004715

> <JCHEM_PKA_STRONGEST_BASIC>
2.814917038233339

> <JCHEM_POLAR_SURFACE_AREA>
116.27000000000001

> <JCHEM_REFRACTIVITY>
62.0955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobenzenesulfonyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258571 (Sulfacarbamide)

HMDB0258571
     RDKit          3D
Sulfacarbamide
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7034   -0.4341    1.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.0037    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    0.9926    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.5327   -1.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.1380   -1.7868 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9574   -0.5562   -3.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.5735   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.0456   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.0478    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.0282    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -0.0602    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.0767    1.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.0851   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.0341   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.1805    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7126    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -1.3432   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.9069    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.8321    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    0.0009    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.1739    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.9412   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.8565   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0258571 (Sulfacarbamide)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    8                                                  
CONECT    6    3    4   14                                                  
CONECT    7    9   10   11                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10    7   14                                                       
CONECT   11    7                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14    6   10   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0258571 (Sulfacarbamide)

COMPND    HMDB0258571
HETATM    1  N1  UNL     1       2.703  -0.434   1.320  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.117  -0.004   0.157  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.084   0.993   0.148  1.00  0.00           O  
HETATM    4  N2  UNL     1       2.598  -0.533  -1.054  1.00  0.00           N  
HETATM    5  S1  UNL     1       1.215   0.138  -1.787  1.00  0.00           S  
HETATM    6  O2  UNL     1       0.957  -0.556  -3.103  1.00  0.00           O  
HETATM    7  O3  UNL     1       1.526   1.574  -2.128  1.00  0.00           O  
HETATM    8  C2  UNL     1      -0.199   0.046  -0.801  1.00  0.00           C  
HETATM    9  C3  UNL     1      -0.531   1.048   0.077  1.00  0.00           C  
HETATM   10  C4  UNL     1      -1.643   1.028   0.886  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.481  -0.060   0.817  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.641  -0.077   1.663  1.00  0.00           N  
HETATM   13  C6  UNL     1      -2.191  -1.085  -0.044  1.00  0.00           C  
HETATM   14  C7  UNL     1      -1.065  -1.034  -0.843  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.979  -1.181   1.396  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.000   1.713   0.853  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.084  -1.343  -1.487  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.152   1.907   0.115  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.880   1.832   1.568  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.600   0.001   1.314  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.464  -0.174   2.682  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.877  -1.941  -0.078  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.845  -1.857  -1.524  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9    9   14
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   13
CONECT   12   20   21
CONECT   13   14   14   22
CONECT   14   23
END
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SMILES for HMDB0258571 (Sulfacarbamide)

NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N
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INCHI for HMDB0258571 (Sulfacarbamide)

InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(4-Aminobenzenesulfonyl)carbamimidateGenerator
N-(4-Aminobenzenesulphonyl)carbamimidateGenerator
N-(4-Aminobenzenesulphonyl)carbamimidic acidGenerator
SulphaureaChEMBL
SulfaureaGenerator
SulphacarbamideGenerator
SulfanilylureaMeSH
UrosulfanMeSH
Chemical FormulaC7H9N3O3S
Average Molecular Weight215.23
Monoisotopic Molecular Weight215.036462336
IUPAC NameN-(4-aminobenzenesulfonyl)carbamimidic acid
Traditional NameN-(4-aminobenzenesulfonyl)carbamimidic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N
InChI Identifier
InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
InChI KeyWVAKABMNNSMCDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Sulfonylurea
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Carbonic acid derivative
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP-0.33ALOGPS
logP-0.61ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.6ChemAxon
pKa (Strongest Basic)2.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.27 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.1 m³·mol⁻¹ChemAxon
Polarizability19.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.22630932474
DeepCCS[M-H]-143.83130932474
DeepCCS[M-2H]-177.98930932474
DeepCCS[M+Na]+152.5530932474
AllCCS[M+H]+146.632859911
AllCCS[M+H-H2O]+142.732859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.332859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfacarbamideNC1=CC=C(C=C1)S(=O)(=O)NC(O)=N4023.7Standard polar33892256
SulfacarbamideNC1=CC=C(C=C1)S(=O)(=O)NC(O)=N2205.8Standard non polar33892256
SulfacarbamideNC1=CC=C(C=C1)S(=O)(=O)NC(O)=N2478.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfacarbamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C)C=C12611.4Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C)C=C12340.6Standard non polar33892256
Sulfacarbamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C)C=C13477.2Standard polar33892256
Sulfacarbamide,2TMS,isomer #2C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C2428.7Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #2C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C2203.2Standard non polar33892256
Sulfacarbamide,2TMS,isomer #2C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C3651.1Standard polar33892256
Sulfacarbamide,2TMS,isomer #3C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12394.7Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #3C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12327.2Standard non polar33892256
Sulfacarbamide,2TMS,isomer #3C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13704.6Standard polar33892256
Sulfacarbamide,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C2586.7Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C2401.2Standard non polar33892256
Sulfacarbamide,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C3437.8Standard polar33892256
Sulfacarbamide,2TMS,isomer #5C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C12551.7Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #5C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C12335.2Standard non polar33892256
Sulfacarbamide,2TMS,isomer #5C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C13322.5Standard polar33892256
Sulfacarbamide,2TMS,isomer #6C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12567.6Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #6C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12368.8Standard non polar33892256
Sulfacarbamide,2TMS,isomer #6C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C13330.3Standard polar33892256
Sulfacarbamide,2TMS,isomer #7C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12416.1Semi standard non polar33892256
Sulfacarbamide,2TMS,isomer #7C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12287.9Standard non polar33892256
Sulfacarbamide,2TMS,isomer #7C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13483.3Standard polar33892256
Sulfacarbamide,3TMS,isomer #1C[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12493.8Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #1C[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12417.5Standard non polar33892256
Sulfacarbamide,3TMS,isomer #1C[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C13269.0Standard polar33892256
Sulfacarbamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)C=C12507.3Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)C=C12444.9Standard non polar33892256
Sulfacarbamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)C=C13254.4Standard polar33892256
Sulfacarbamide,3TMS,isomer #3C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C2517.3Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #3C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C2331.5Standard non polar33892256
Sulfacarbamide,3TMS,isomer #3C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C3192.6Standard polar33892256
Sulfacarbamide,3TMS,isomer #4C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12332.1Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #4C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12415.4Standard non polar33892256
Sulfacarbamide,3TMS,isomer #4C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13299.2Standard polar33892256
Sulfacarbamide,3TMS,isomer #5C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1)[Si](C)(C)C2513.6Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #5C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1)[Si](C)(C)C2472.3Standard non polar33892256
Sulfacarbamide,3TMS,isomer #5C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1)[Si](C)(C)C3157.5Standard polar33892256
Sulfacarbamide,3TMS,isomer #6C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12523.7Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #6C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12464.8Standard non polar33892256
Sulfacarbamide,3TMS,isomer #6C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C13153.2Standard polar33892256
Sulfacarbamide,3TMS,isomer #7C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12503.5Semi standard non polar33892256
Sulfacarbamide,3TMS,isomer #7C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12428.5Standard non polar33892256
Sulfacarbamide,3TMS,isomer #7C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C13110.2Standard polar33892256
Sulfacarbamide,4TMS,isomer #1C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C2424.4Semi standard non polar33892256
Sulfacarbamide,4TMS,isomer #1C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C2424.6Standard non polar33892256
Sulfacarbamide,4TMS,isomer #1C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C3009.6Standard polar33892256
Sulfacarbamide,4TMS,isomer #2C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12445.1Semi standard non polar33892256
Sulfacarbamide,4TMS,isomer #2C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12584.4Standard non polar33892256
Sulfacarbamide,4TMS,isomer #2C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C13118.0Standard polar33892256
Sulfacarbamide,4TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12420.2Semi standard non polar33892256
Sulfacarbamide,4TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12517.0Standard non polar33892256
Sulfacarbamide,4TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C12865.3Standard polar33892256
Sulfacarbamide,4TMS,isomer #4C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12464.2Semi standard non polar33892256
Sulfacarbamide,4TMS,isomer #4C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12573.7Standard non polar33892256
Sulfacarbamide,4TMS,isomer #4C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C13031.3Standard polar33892256
Sulfacarbamide,5TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12400.9Semi standard non polar33892256
Sulfacarbamide,5TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12657.2Standard non polar33892256
Sulfacarbamide,5TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12741.9Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C(C)(C)C)C=C13132.7Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C(C)(C)C)C=C12798.0Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C(C)(C)C)C=C13469.9Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C(C)(C)C2912.9Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C(C)(C)C2647.6Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C(C)(C)C3560.9Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12907.7Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12788.6Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13644.4Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C(C)(C)C3079.1Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C(C)(C)C2836.5Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C(C)(C)C3366.1Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C13122.1Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C12800.8Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C13342.8Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13087.3Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C12796.1Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13324.4Standard polar33892256
Sulfacarbamide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12888.4Semi standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12743.0Standard non polar33892256
Sulfacarbamide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13476.8Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13235.4Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13069.7Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13339.8Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13270.0Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13138.8Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13370.0Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3250.2Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C2989.0Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3250.9Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13052.6Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13110.3Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C13342.7Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3240.1Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3157.1Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3276.1Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13230.2Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13108.6Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13256.0Standard polar33892256
Sulfacarbamide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13270.1Semi standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13114.2Standard non polar33892256
Sulfacarbamide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13293.8Standard polar33892256
Sulfacarbamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3376.9Semi standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3277.4Standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3170.1Standard polar33892256
Sulfacarbamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13399.2Semi standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13473.3Standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13289.1Standard polar33892256
Sulfacarbamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13396.3Semi standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13421.7Standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C13140.7Standard polar33892256
Sulfacarbamide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13386.9Semi standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13476.2Standard non polar33892256
Sulfacarbamide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13278.0Standard polar33892256
Sulfacarbamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13555.8Semi standard non polar33892256
Sulfacarbamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13765.9Standard non polar33892256
Sulfacarbamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13068.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9510000000-c7efff0de8bf85e7f8732021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfacarbamide 10V, Positive-QTOFsplash10-00xr-0940000000-2bd08e0f4e68dab1f8cd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfacarbamide 20V, Positive-QTOFsplash10-05fu-4900000000-3693fbf7f1bcc46d23792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfacarbamide 40V, Positive-QTOFsplash10-00mo-9200000000-a750ca07120c098c68282016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfacarbamide 10V, Negative-QTOFsplash10-03k9-1970000000-f133a78f2b14dcc8802e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfacarbamide 20V, Negative-QTOFsplash10-00di-2900000000-01981fab5649908546f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfacarbamide 40V, Negative-QTOFsplash10-004i-9100000000-afec63d94206ee219bf02016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]