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

• ChemBase ID: 116805
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(cnc1S)c1ccc(cc1)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)c1cnc(n1c1cccc(c1)C)S
• InChI: InChI=1S/C17H16N2OS/c1-12-4-3-5-14(10-12)19-16(11-18-17(19)21)13-6-8-15(20-2)9-7-13/h3-11H,1-2H3,(H,18,21)
• InChIKey: JMKBOVVAGGBSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653112
• PubChem SID: 162101869
• PubChem CID: 33679209

CALCULATED PROPERTIES

• Acid pKa: 8.22804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8494883
• LogD (pH = 7.4): 3.8604705
• Log P: 3.9198
• Molar Refractivity: 98.0076 cm^3
• Polarizability: 35.785378 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.926

Product Information

• Purity: 95+%