1,3-dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione (CED0086691)

Record Information
Version1.0
Creation Date2016-06-03 13:23:16 UTC
Update Date2026-08-25 03:58:20 UTC
Accession NumberCHEM045519
Identification
Common Name1,3-dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione
ClassSmall Molecule
Description
1,3-dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione belongs to the benzimidazoles, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C8H8N2S and an average molecular weight of 164.23 g/mol. Industrially, it is utilized as an antioxidant. The substance is identified in 20 recorded sources across various sectors. In aquatic systems and sediments, it is found in freshwater, seawater, groundwater, and surface water. It is also present in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within wastewater, sanitation, and biosolids, the compound is recorded in wastewater treatment effluent, industrial wastewater, mine wastewater, and unspecified wastewater. Additionally, it is found in agriculture and land management via irrigation water, and in marine, shipping, and aquaculture contexts through bilge water and ballast water. It is further detected in appliances, HVAC, and refrigerants, specifically within water heaters and water coolers. Exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2-MMBIMeSH
2-MercaptomethylbenzimidazoleMeSH
Nocrac MMBMeSH
Chemical FormulaC8H8N2S
Average Molecular Mass164.230 g/mol
Monoisotopic Mass164.041 g/mol
CAS Registry Number53988-10-6
IUPAC Name7-methyl-1H-1,3-benzodiazole-2-thiol
Traditional Name4-methyl-3H-1,3-benzodiazole-2-thiol
SMILESCC1=C2NC(S)=NC2=CC=C1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
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
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-08fr-0900000000-a6551ec0a82374c7209fNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-9d9787ac0e629074480aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-e3b73f493467daad1067Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kdl-9800000000-3b5a8a6feffc21531087Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-2bc8964eff5dcc3e751cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-0900000000-5a11868cfd52bfc8531eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0560-9600000000-3ca8e0ea7236525633e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-8a1b6860245adc5f41d6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-2fcdafce8ce931e80484Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fc0-6900000000-dbbf4ee3575750a442fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-92ad1adb0c25799beef6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-0900000000-5ef5920bd759df3e48b7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ar0-5900000000-64f948d3e90b9be7f101Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
240.0Log mg/kg[140:430]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)218.523
Gastrotropin structureClick to view 3D structureGastrotropinP51161HumansPredicted (SEA)1.40129
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)132.11
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)153.441
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)543.699
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)832.753
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)3618.51
Poly [ADP-ribose] polymerase 2 structureClick to view 3D structurePoly [ADP-ribose] polymerase 2Q9UGN5HumansPredicted (SEA)356.316
Inosine-5'-monophosphate dehydrogenase 2 structureClick to view 3D structureInosine-5'-monophosphate dehydrogenase 2P12268HumansPredicted (SEA)148.614
Click to view 3D structureDual specificity protein kinase CLK1P22518Mus musculusPredicted (SEA)212.528
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6141.37
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)4562.2
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)4159.56
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)4838.64
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansPredicted (SEA)221.948
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)5232.17
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)2770.89
Dual specificity tyrosine-phosphorylation-regulated kinase 1B structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1BQ9Y463HumansPredicted (SEA)3030.51
Dual specificity tyrosine-phosphorylation-regulated kinase 2 structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 2Q92630HumansPredicted (SEA)1657.18
Click to view 3D structureDual specificity protein kinase CLK4O35493Mus musculusPredicted (SEA)148.536
Click to view 3D structureDual specificity protein kinase CLK2O35491Mus musculusPredicted (SEA)140.362
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)2145.45
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)5126.76
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)4839.19
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)2999.06
Concentrations
Not Available
External Links
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 ID97521
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References