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

• ChemBase ID: 118601
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=S)[nH]cc1c1ccccc1
• InChI: InChI=1S/C15H11ClN2S/c16-12-7-4-8-13(9-12)18-14(10-17-15(18)19)11-5-2-1-3-6-11/h1-10H,(H,17,19)
• InChIKey: QTRUCDUIWBUCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106919
• PubChem CID: 4962046

CALCULATED PROPERTIES

• Acid pKa: 9.701941
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.305553
• LogD (pH = 7.4): 4.3035793
• Log P: 4.305578
• Molar Refractivity: 83.4977 cm^3
• Polarizability: 32.127804 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.264

Product Information

• Purity: 95+%