1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 241620
• Molecular Formular: C18H18N2OS
• Molecular Mass: 310.41332
• Monoisotopic Mass: 310.11398421
• SMILES: n1(c(cnc1S)c1ccc(cc1)OC)c1c(cc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1cnc(n1c1ccc(cc1C)C)S
• InChI: InChI=1S/C18H18N2OS/c1-12-4-9-16(13(2)10-12)20-17(11-19-18(20)22)14-5-7-15(21-3)8-6-14/h4-11H,1-3H3,(H,19,22)
• InChIKey: ZUSHQPXSCOOAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06366738
• PubChem SID: 164297530
• PubChem CID: 4961614

CALCULATED PROPERTIES

• Acid pKa: 8.26479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3170147
• LogD (pH = 7.4): 4.3321137
• Log P: 4.387
• Molar Refractivity: 103.0488 cm^3
• Polarizability: 37.54873 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.818

Product Information

• Purity: 95%