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

• ChemBase ID: 116737
• Molecular Formular: C16H13BrN2S
• Molecular Mass: 345.25682
• Monoisotopic Mass: 343.99828143
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1c(C)cccc1
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1c1ccccc1C)S
• InChI: InChI=1S/C16H13BrN2S/c1-11-4-2-3-5-14(11)19-15(10-18-16(19)20)12-6-8-13(17)9-7-12/h2-10H,1H3,(H,18,20)
• InChIKey: WLTZLNJJRGKCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986844
• PubChem SID: 162101852
• PubChem CID: 33679011

CALCULATED PROPERTIES

• Acid pKa: 7.8813596
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8989153
• LogD (pH = 7.4): 4.8434815
• Log P: 4.9643
• Molar Refractivity: 99.1672 cm^3
• Polarizability: 35.822704 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.556

Product Information

• Purity: 95+%