3-(4-chlorophenyl)-1-(2,6-dichloropyridine-4-carbonyl)thiourea

• ChemBase ID: 78654
• Molecular Formular: C13H8Cl3N3OS
• Molecular Mass: 360.64612
• Monoisotopic Mass: 358.94536593
• SMILES: N(C(=S)Nc1ccc(cc1)Cl)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: S=C(NC(=O)c1cc(Cl)nc(c1)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl3N3OS/c14-8-1-3-9(4-2-8)17-13(21)19-12(20)7-5-10(15)18-11(16)6-7/h1-6H,(H2,17,19,20,21)
• InChIKey: PTGXOVMWKKGRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(2,6-dichloropyridine-4-carbonyl)thiourea
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(2,6-dichloropyridine-4-carbonyl)thiourea
• Synonyms: N-(4-chlorophenyl)-N'-(2,6-dichloroisonicotinoyl)thiourea

Database IDs

• MDL Number: MFCD01312093
• PubChem SID: 162043417
• PubChem CID: 2774103

CALCULATED PROPERTIES

• Acid pKa: 5.489079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3576946
• LogD (pH = 7.4): 3.4323056
• Log P: 4.644879
• Molar Refractivity: 92.2051 cm^3
• Polarizability: 34.07783 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true