1-[4-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116711
• Molecular Formular: C17H14F2N2OS
• Molecular Mass: 332.3676664
• Monoisotopic Mass: 332.07949052
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)C)F
• InChI: InChI=1S/C17H14F2N2OS/c1-11-2-4-12(5-3-11)15-10-20-17(23)21(15)13-6-8-14(9-7-13)22-16(18)19/h2-10,16H,1H3,(H,20,23)
• InChIKey: SXIGDGPFEPNDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-5-(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1-[4-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986825
• PubChem SID: 162101038
• PubChem CID: 33678935

CALCULATED PROPERTIES

• Acid pKa: 7.779995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7042093
• LogD (pH = 7.4): 4.6266785
• Log P: 4.774
• Molar Refractivity: 98.0165 cm^3
• Polarizability: 35.060303 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.32992

Product Information

• Purity: 95+%