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

• ChemBase ID: 118616
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1cccc(c1)Cl
• InChI: InChI=1S/C16H13ClN2OS/c1-20-14-7-5-11(6-8-14)15-10-18-16(21)19(15)13-4-2-3-12(17)9-13/h2-10H,1H3,(H,18,21)
• InChIKey: BFTOSKPQATZBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107505
• PubChem CID: 33680384

CALCULATED PROPERTIES

• Acid pKa: 9.702203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1478815
• LogD (pH = 7.4): 4.1459093
• Log P: 4.147907
• Molar Refractivity: 89.9609 cm^3
• Polarizability: 34.629593 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.22

Product Information

• Purity: 95+%