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

• ChemBase ID: 232020
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1c[nH]c(=S)n1c1ccccc1C
• InChI: InChI=1S/C16H13ClN2S/c1-11-4-2-3-5-14(11)19-15(10-18-16(19)20)12-6-8-13(17)9-7-12/h2-10H,1H3,(H,18,20)
• InChIKey: NDLYHOLVZYDUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(2-methylphenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(2-methylphenyl)-3H-imidazole-2-thione
• Synonyms: 5-(4-Chloro-phenyl)-1-o-tolyl-1,3-dihydro-imidazole-2-thione

Database IDs

• MDL Number: MFCD03987291
• PubChem SID: 164287930
• PubChem CID: 2393260

CALCULATED PROPERTIES

• Acid pKa: 9.701687
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.8189745
• LogD (pH = 7.4): 4.817
• Log P: 4.8189993
• Molar Refractivity: 88.5389 cm^3
• Polarizability: 33.893284 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.189

Product Information

• Purity: 95%