1-(2,3-dichlorophenyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 242587
• Molecular Formular: C15H10Cl2N2S
• Molecular Mass: 321.2243
• Monoisotopic Mass: 319.99417469
• SMILES: n1(c(ncc1c1ccccc1)S)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Sc1ncc(n1c1cccc(c1Cl)Cl)c1ccccc1
• InChI: InChI=1S/C15H10Cl2N2S/c16-11-7-4-8-12(14(11)17)19-13(9-18-15(19)20)10-5-2-1-3-6-10/h1-9H,(H,18,20)
• InChIKey: QATJNMZISMPAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(2,3-dichlorophenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06371766
• PubChem SID: 164298497
• PubChem CID: 4961657

CALCULATED PROPERTIES

• Acid pKa: 7.5140033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.67428
• LogD (pH = 7.4): 4.5016713
• Log P: 4.7413
• Molar Refractivity: 96.1128 cm^3
• Polarizability: 35.197926 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.132

Product Information

• Purity: 95%