1-(difluoromethyl)-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 250888
• Molecular Formular: C8H6F2N2S
• Molecular Mass: 200.2084464
• Monoisotopic Mass: 200.02197564
• SMILES: n1(c(=S)[nH]c2c1cccc2)C(F)F
• Canonical SMILES: FC(n1c(=S)[nH]c2c1cccc2)F
• InChI: InChI=1S/C8H6F2N2S/c9-7(10)12-6-4-2-1-3-5(6)11-8(12)13/h1-4,7H,(H,11,13)
• InChIKey: DBYSDRXFCQQCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 1-(difluoromethyl)-3H-1,3-benzodiazole-2-thione
• Synonyms: 1-(difluoromethyl)-1,3-dihydro-2H-benzimidazole-2-thione

Database IDs

• MDL Number: MFCD07692316
• PubChem SID: 164306798
• PubChem CID: 7064097

CALCULATED PROPERTIES

• Acid pKa: 8.187798
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0061908
• LogD (pH = 7.4): 2.9449677
• Log P: 3.0070367
• Molar Refractivity: 51.1105 cm^3
• Polarizability: 18.433804 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%