5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118614
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1ccc(cc1)C
• InChI: InChI=1S/C17H16N2OS/c1-12-3-7-14(8-4-12)19-16(11-18-17(19)21)13-5-9-15(20-2)10-6-13/h3-11H,1-2H3,(H,18,21)
• InChIKey: BTWDJKORWDAOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106926
• PubChem CID: 24204071

CALCULATED PROPERTIES

• Acid pKa: 9.702582
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0572586
• LogD (pH = 7.4): 4.055288
• Log P: 4.0572834
• Molar Refractivity: 90.1973 cm^3
• Polarizability: 34.566692 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.889

Product Information

• Purity: 95+%