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

• ChemBase ID: 118613
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1ccccc1
• InChI: InChI=1S/C16H14N2OS/c1-19-14-9-7-12(8-10-14)15-11-17-16(20)18(15)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,20)
• InChIKey: COWPIVQIEPAUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106925
• PubChem CID: 33680375

CALCULATED PROPERTIES

• Acid pKa: 9.702454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.543837
• LogD (pH = 7.4): 3.5418658
• Log P: 3.543862
• Molar Refractivity: 85.1561 cm^3
• Polarizability: 32.800888 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.591

Product Information

• Purity: 95+%