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Showing metabocard for 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- (HMDB0246500)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:31:05 UTC
Update Date2021-09-26 22:55:38 UTC
HMDB IDHMDB0246500
Secondary Accession NumbersNone
Metabolite Identification
Common Name2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-
Description7-methyl-1H-1,3-benzodiazole-2-thiol belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 7-methyl-1H-1,3-benzodiazole-2-thiol is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-benzimidazole-2-thione, 1,3-dihydro-4-methyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 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 HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)


  Mrv1652306031609232D          

 11 12  0  0  0  0            999 V2000
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)

HMDB0246500
     RDKit          3D
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-
 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7940    2.1950    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    0.7237    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.0727    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.3000    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -2.0000    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -1.3493   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.7728   -0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.6963   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -0.7424   -0.2159 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.4248   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.0279    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.5856   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    2.6099    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    2.5627    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.6128    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -1.7892    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -3.0797   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.5055   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.4201    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
M  END
Download

3D SDF for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)


  Mrv1652306031609232D          

 11 12  0  0  0  0            999 V2000
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246500

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2NC(S)=NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)

> <INCHI_KEY>
UDQCDDZBBZNIFA-UHFFFAOYSA-N

> <FORMULA>
C8H8N2S

> <MOLECULAR_WEIGHT>
164.23

> <EXACT_MASS>
164.04081944

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.644522999934146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-1H-1,3-benzodiazole-2-thiol

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.5503825730000003

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.598189618279342

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.324275585423582

> <JCHEM_PKA_STRONGEST_BASIC>
4.986277132541027

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
47.4928

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3H-1,3-benzodiazole-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)

HMDB0246500
     RDKit          3D
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-
 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7940    2.1950    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    0.7237    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.0727    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.3000    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -2.0000    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -1.3493   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.7728   -0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.6963   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -0.7424   -0.2159 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.4248   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.0279    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.5856   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    2.6099    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    2.5627    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.6128    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -1.7892    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -3.0797   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.5055   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.4201    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4    7    9                                                  
CONECT    7    5    6   10                                                  
CONECT    8    9   10   11                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)

COMPND    HMDB0246500
HETATM    1  C1  UNL     1      -0.794   2.195   0.225  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.870   0.724   0.161  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.095   0.073   0.206  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.168  -1.300   0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.986  -2.000   0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.241  -1.349  -0.005  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.522  -1.773  -0.104  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.335  -0.696  -0.103  1.00  0.00           C  
HETATM    9  S1  UNL     1       4.123  -0.742  -0.216  1.00  0.00           S  
HETATM   10  N2  UNL     1       1.615   0.425  -0.006  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.319   0.028   0.055  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.289   2.586  -0.672  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.837   2.610   0.202  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.303   2.563   1.145  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.028   0.613   0.289  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.141  -1.789   0.183  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.014  -3.080  -0.008  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.457  -0.506  -1.562  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.915   1.420   0.022  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7   11   11
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   18
CONECT   10   11   19
END
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SMILES for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)

CC1=C2NC(S)=NC2=CC=C1
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INCHI for HMDB0246500 (2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-)

InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MMBIMeSH
2-MercaptomethylbenzimidazoleMeSH
Nocrac MMBMeSH
Chemical FormulaC8H8N2S
Average Molecular Weight164.23
Monoisotopic Molecular Weight164.04081944
IUPAC Name7-methyl-1H-1,3-benzodiazole-2-thiol
Traditional Name4-methyl-3H-1,3-benzodiazole-2-thiol
CAS Registry NumberNot Available
SMILES
CC1=C2NC(S)=NC2=CC=C1
InChI Identifier
InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChI KeyUDQCDDZBBZNIFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • Imidazole-2-thione
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Thiourea
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.02ALOGPS
logP2.55ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.32ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.49 m³·mol⁻¹ChemAxon
Polarizability17.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.97730932474
DeepCCS[M-H]-131.96330932474
DeepCCS[M-2H]-168.79330932474
DeepCCS[M+Na]+144.33230932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-129.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.6126 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.89 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2062.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid352.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid132.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid583.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid357.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)265.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid877.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid350.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1277.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA389.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water133.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-CC1=C2NC(S)=NC2=CC=C12698.6Standard polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-CC1=C2NC(S)=NC2=CC=C11952.2Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-CC1=C2NC(S)=NC2=CC=C12278.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TMS,isomer #1CC1=CC=CC2=C1[NH]C(S[Si](C)(C)C)=N21808.2Semi standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TMS,isomer #1CC1=CC=CC2=C1[NH]C(S[Si](C)(C)C)=N21791.6Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TMS,isomer #1CC1=CC=CC2=C1[NH]C(S[Si](C)(C)C)=N22328.5Standard polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TMS,isomer #2CC1=CC=CC2=C1N([Si](C)(C)C)C(S)=N21898.2Semi standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TMS,isomer #2CC1=CC=CC2=C1N([Si](C)(C)C)C(S)=N21731.0Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TMS,isomer #2CC1=CC=CC2=C1N([Si](C)(C)C)C(S)=N22104.8Standard polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,2TMS,isomer #1CC1=CC=CC2=C1N([Si](C)(C)C)C(S[Si](C)(C)C)=N22010.2Semi standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,2TMS,isomer #1CC1=CC=CC2=C1N([Si](C)(C)C)C(S[Si](C)(C)C)=N21844.0Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,2TMS,isomer #1CC1=CC=CC2=C1N([Si](C)(C)C)C(S[Si](C)(C)C)=N22029.8Standard polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TBDMS,isomer #1CC1=CC=CC2=C1[NH]C(S[Si](C)(C)C(C)(C)C)=N22052.4Semi standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TBDMS,isomer #1CC1=CC=CC2=C1[NH]C(S[Si](C)(C)C(C)(C)C)=N21993.7Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TBDMS,isomer #1CC1=CC=CC2=C1[NH]C(S[Si](C)(C)C(C)(C)C)=N22424.5Standard polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TBDMS,isomer #2CC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(S)=N22135.5Semi standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TBDMS,isomer #2CC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(S)=N21936.3Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,1TBDMS,isomer #2CC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(S)=N22208.6Standard polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,2TBDMS,isomer #1CC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)=N22364.7Semi standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,2TBDMS,isomer #1CC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)=N22279.3Standard non polar33892256
2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-,2TBDMS,isomer #1CC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)=N22279.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0900000000-a6551ec0a82374c7209f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 10V, Positive-QTOFsplash10-014i-0900000000-9d9787ac0e629074480a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 20V, Positive-QTOFsplash10-014i-0900000000-e3b73f493467daad10672019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 40V, Positive-QTOFsplash10-0kdl-9800000000-3b5a8a6feffc215310872019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 10V, Negative-QTOFsplash10-03di-0900000000-2bc8964eff5dcc3e751c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 20V, Negative-QTOFsplash10-03xr-0900000000-5a11868cfd52bfc8531e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 40V, Negative-QTOFsplash10-0560-9600000000-3ca8e0ea7236525633e42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 10V, Positive-QTOFsplash10-014i-0900000000-8a1b6860245adc5f41d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 20V, Positive-QTOFsplash10-014i-0900000000-2fcdafce8ce931e804842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 40V, Positive-QTOFsplash10-0fc0-6900000000-dbbf4ee3575750a442fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 10V, Negative-QTOFsplash10-004i-0900000000-92ad1adb0c25799beef62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 20V, Negative-QTOFsplash10-01t9-0900000000-5ef5920bd759df3e48b72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl- 40V, Negative-QTOFsplash10-0ar0-5900000000-64f948d3e90b9be7f1012021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97521
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 ]