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

• ChemBase ID: 116736
• Molecular Formular: C16H10BrF3N2OS
• Molecular Mass: 415.2276096
• Monoisotopic Mass: 413.96493061
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1c1ccc(cc1)OC(F)(F)F)S
• InChI: InChI=1S/C16H10BrF3N2OS/c17-11-3-1-10(2-4-11)14-9-21-15(24)22(14)12-5-7-13(8-6-12)23-16(18,19)20/h1-9H,(H,21,24)
• InChIKey: HXBDCVQRERZWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986843
• PubChem SID: 162101601
• PubChem CID: 33679008

CALCULATED PROPERTIES

• Acid pKa: 7.1989083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1073318
• LogD (pH = 7.4): 5.783729
• Log P: 6.1796
• Molar Refractivity: 97.1963 cm^3
• Polarizability: 35.917328 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 6.65876

Product Information

• Purity: 95+%