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

• ChemBase ID: 118612
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C17H16N2OS/c1-20-15-9-7-14(8-10-15)16-11-18-17(21)19(16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,18,21)
• InChIKey: XPMNIRMIQMAYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106924
• PubChem CID: 18524640

CALCULATED PROPERTIES

• Acid pKa: 10.226246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6103692
• LogD (pH = 7.4): 3.6097782
• Log P: 3.6103768
• Molar Refractivity: 89.9911 cm^3
• Polarizability: 34.654522 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.725

Product Information

• Purity: 95+%