4-(2,4-dichlorophenyl)-1-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 230140
• Molecular Formular: C15H10Cl2N2S
• Molecular Mass: 321.2243
• Monoisotopic Mass: 319.99417469
• SMILES: c1(nc(cn1c1ccccc1)c1c(cc(cc1)Cl)Cl)S
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1cn(c(n1)S)c1ccccc1
• InChI: InChI=1S/C15H10Cl2N2S/c16-10-6-7-12(13(17)8-10)14-9-19(15(20)18-14)11-4-2-1-3-5-11/h1-9H,(H,18,20)
• InChIKey: RQMZJHLMEMMGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-1-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-1-phenylimidazole-2-thiol
• Synonyms: 4-(2,4-Dichloro-phenyl)-1-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD07700565
• PubChem SID: 164286050
• PubChem CID: 4868336

CALCULATED PROPERTIES

• Acid pKa: 7.54716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3590727
• LogD (pH = 7.4): 5.150929
• Log P: 5.3762
• Molar Refractivity: 95.8633 cm^3
• Polarizability: 35.181583 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%