1-[4-(difluoromethoxy)phenyl]-5-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118605
• Molecular Formular: C16H12F2N2OS
• Molecular Mass: 318.3410864
• Monoisotopic Mass: 318.06384045
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(=S)[nH]cc1c1ccccc1)F
• InChI: InChI=1S/C16H12F2N2OS/c17-15(18)21-13-8-6-12(7-9-13)20-14(10-19-16(20)22)11-4-2-1-3-5-11/h1-10,15H,(H,19,22)
• InChIKey: XGMCXPXVVATIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-5-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-imidazole-2-thione
• Synonyms: 1-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162107357
• PubChem CID: 33680357

CALCULATED PROPERTIES

• Acid pKa: 9.702351
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4705954
• LogD (pH = 7.4): 4.4686236
• Log P: 4.4706206
• Molar Refractivity: 85.165 cm^3
• Polarizability: 32.151676 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.20492

Product Information

• Purity: 95+%