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

• ChemBase ID: 116724
• Molecular Formular: C15H11BrN2S
• Molecular Mass: 331.23024
• Monoisotopic Mass: 329.98263136
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H11BrN2S/c16-12-8-6-11(7-9-12)14-10-17-15(19)18(14)13-4-2-1-3-5-13/h1-10H,(H,17,19)
• InChIKey: ZDOPRRNEKNKYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986834
• PubChem SID: 162102331
• PubChem CID: 33678979

CALCULATED PROPERTIES

• Acid pKa: 7.8161106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4311795
• LogD (pH = 7.4): 4.3597713
• Log P: 4.4971
• Molar Refractivity: 94.126 cm^3
• Polarizability: 34.059223 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.26

Product Information

• Purity: 95+%