5-methoxy-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 121559
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(=S)[nH]c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=S)[nH]2
• InChI: InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
• InChIKey: KOFBRZWVWJCLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 5-methoxy-1,3-dihydro-1,3-benzodiazole-2-thione
• Synonyms: 5-methoxy-1H-benzo[d]imidazole-2(3H)-thione

Database IDs

• PubChem SID: 162215912
• PubChem CID: 665603

CALCULATED PROPERTIES

• Acid pKa: 8.0490675
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8764433
• LogD (pH = 7.4): 1.7916439
• Log P: 1.8776077
• Molar Refractivity: 54.4489 cm^3
• Polarizability: 19.6551 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true