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

• ChemBase ID: 116735
• Molecular Formular: C16H11BrF2N2OS
• Molecular Mass: 397.2371464
• Monoisotopic Mass: 395.97435242
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)Br)F
• InChI: InChI=1S/C16H11BrF2N2OS/c17-11-3-1-10(2-4-11)14-9-20-16(23)21(14)12-5-7-13(8-6-12)22-15(18)19/h1-9,15H,(H,20,23)
• InChIKey: FHOHHRQJPNQIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986842
• PubChem SID: 162101732
• PubChem CID: 33679004

CALCULATED PROPERTIES

• Acid pKa: 7.377583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0291476
• LogD (pH = 7.4): 4.7975254
• Log P: 5.0986
• Molar Refractivity: 100.5981 cm^3
• Polarizability: 36.092434 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.82992

Product Information

• Purity: 95+%