5-(4-bromophenyl)-1-(4-chlorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116739
• Molecular Formular: C15H10BrClN2S
• Molecular Mass: 365.6753
• Monoisotopic Mass: 363.94365901
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrClN2S/c16-11-3-1-10(2-4-11)14-9-18-15(20)19(14)13-7-5-12(17)6-8-13/h1-9H,(H,18,20)
• InChIKey: GCRKSGOMANNSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-(4-chlorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-(4-chlorophenyl)imidazole-2-thiol
• Synonyms: 5-(4-Bromophenyl)-1-(4-chlorophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD16653091
• PubChem SID: 162101896
• PubChem CID: 33679020

CALCULATED PROPERTIES

• Acid pKa: 7.4708157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.946718
• LogD (pH = 7.4): 4.7570577
• Log P: 5.0151
• Molar Refractivity: 98.9308 cm^3
• Polarizability: 35.929623 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.852

Product Information

• Purity: 95+%