2-[(3-methyl-4-nitropyridin-2-yl)methylsulfanyl]-1H-benzimidazole (CHEM043026)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:32:25 UTC
Update Date2026-03-31 17:42:20 UTC
Accession NumberCHEM043026
Identification
Common Name2-[(3-methyl-4-nitropyridin-2-yl)methylsulfanyl]-1H-benzimidazole
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-{[(3-methyl-4-nitropyridin-2-yl)methyl]sulphanyl}-1H-1,3-benzodiazoleGenerator
Chemical FormulaC14H12N4O2S
Average Molecular Mass300.340 g/mol
Monoisotopic Mass300.068 g/mol
CAS Registry Number152402-98-7
IUPAC Name2-{[(3-methyl-4-nitropyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
Traditional Name2-{[(3-methyl-4-nitropyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
SMILESCC1=C(CSC2=NC3=CC=CC=C3N2)N=CC=C1N(=O)=O
InChI IdentifierInChI=1S/C14H12N4O2S/c1-9-12(15-7-6-13(9)18(19)20)8-21-14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)
InChI KeyHLHGTWPLDSUGJJ-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
  • Aryl thioether
  • Nitroaromatic compound
  • Methylpyridine
  • Alkylarylthioether
  • Pyridine
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Thioether
  • Sulfenyl compound
  • Azacycle
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.33ALOGPS
logP3.3ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.42ChemAxon
pKa (Strongest Basic)4.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity81.65 m³·mol⁻¹ChemAxon
Polarizability30.81 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0419000000-33043bca4ad0cba3af40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0932000000-13dd61d2669ce8554c52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-0900000000-99f1b31c32990aa095fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0290000000-35e278fae65b6485400aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0910000000-57749ea26dc6d1cc51edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-f8487c9e1e8aced158c5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11472103
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available