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

• ChemBase ID: 116725
• Molecular Formular: C16H13BrN2S
• Molecular Mass: 345.25682
• Monoisotopic Mass: 343.99828143
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C16H13BrN2S/c1-11-2-8-14(9-3-11)19-15(10-18-16(19)20)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,20)
• InChIKey: ZJJPMOOUIRPYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986835
• PubChem SID: 162101039
• PubChem CID: 33678982

CALCULATED PROPERTIES

• Acid pKa: 7.874002
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8986335
• LogD (pH = 7.4): 4.841706
• Log P: 4.9643
• Molar Refractivity: 99.1672 cm^3
• Polarizability: 35.82142 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.558

Product Information

• Purity: 95+%