5-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 116734
• Molecular Formular: C16H10BrF3N2S
• Molecular Mass: 399.2282096
• Monoisotopic Mass: 397.97001599
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C16H10BrF3N2S/c17-12-6-4-10(5-7-12)14-9-21-15(23)22(14)13-3-1-2-11(8-13)16(18,19)20/h1-9H,(H,21,23)
• InChIKey: CVIFVTWOOBUZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]imidazole-2-thiol
• Synonyms: 5-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986841
• PubChem SID: 162101985
• PubChem CID: 33679001

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 5.3089523
• LogD (pH = 7.4): 5.0252986
• Log P: 5.3799
• Molar Refractivity: 100.0997 cm^3
• Polarizability: 35.160088 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 7.2731047
• H Acceptors: 1

PROPERTIES

Physical Property

• Partition Coefficient: 6.23176

Product Information

• Purity: 95+%