1-(2-chlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)thiourea

• ChemBase ID: 86773
• Molecular Formular: C13H8Cl3N3OS
• Molecular Mass: 360.64612
• Monoisotopic Mass: 358.94536593
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=S)Nc1ccccc1Cl
• Canonical SMILES: S=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1ccccc1Cl
• InChI: InChI=1S/C13H8Cl3N3OS/c14-7-5-8(11(16)17-6-7)12(20)19-13(21)18-10-4-2-1-3-9(10)15/h1-6H,(H2,18,19,20,21)
• InChIKey: UBRFOGZBVJWUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)thiourea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)thiourea
• Synonyms: N-(2-chlorophenyl)-N'-[(2,5-dichloro-3-pyridyl)carbonyl]thiourea

Database IDs

• MDL Number: MFCD00275111
• PubChem SID: 162073889
• PubChem CID: 2800185

CALCULATED PROPERTIES

• Acid pKa: 5.3434663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0617323
• LogD (pH = 7.4): 3.187807
• Log P: 4.4247017
• Molar Refractivity: 91.1438 cm^3
• Polarizability: 34.05671 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true