1-(3-chloro-2-methylphenyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 247038
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1(c(ncc1c1ccccc1)S)c1c(c(Cl)ccc1)C
• Canonical SMILES: Sc1ncc(n1c1cccc(c1C)Cl)c1ccccc1
• InChI: InChI=1S/C16H13ClN2S/c1-11-13(17)8-5-9-14(11)19-15(10-18-16(19)20)12-6-3-2-4-7-12/h2-10H,1H3,(H,18,20)
• InChIKey: AFAPJUHXGVGSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylphenyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-chloro-2-methylphenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(3-chloro-2-methylphenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655381
• PubChem SID: 164302948
• PubChem CID: 4961999

CALCULATED PROPERTIES

• Acid pKa: 7.9491143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.624902
• LogD (pH = 7.4): 4.58497
• Log P: 4.6905
• Molar Refractivity: 96.3492 cm^3
• Polarizability: 35.101112 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.034

Product Information

• Purity: 95%