1-(3-chlorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116699
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1cccc(c1)Cl)S
• InChI: InChI=1S/C16H13ClN2S/c1-11-5-7-12(8-6-11)15-10-18-16(20)19(15)14-4-2-3-13(17)9-14/h2-10H,1H3,(H,18,20)
• InChIKey: PILYNIMCUVNGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-chlorophenyl)-5-(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1-(3-chlorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986815
• PubChem SID: 162101595
• PubChem CID: 33678900

CALCULATED PROPERTIES

• Acid pKa: 7.941585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.621442
• LogD (pH = 7.4): 4.583304
• Log P: 4.6905
• Molar Refractivity: 96.3492 cm^3
• Polarizability: 35.101105 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.389

Product Information

• Purity: 95+%