1-(2,6-dichloropyridine-4-carbonyl)-3-[4-(propan-2-yl)phenyl]thiourea

• ChemBase ID: 78656
• Molecular Formular: C16H15Cl2N3OS
• Molecular Mass: 368.2808
• Monoisotopic Mass: 367.03128848
• SMILES: N(C(=S)Nc1ccc(cc1)C(C)C)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CC(c1ccc(cc1)NC(=S)NC(=O)c1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C16H15Cl2N3OS/c1-9(2)10-3-5-12(6-4-10)19-16(23)21-15(22)11-7-13(17)20-14(18)8-11/h3-9H,1-2H3,(H2,19,21,22,23)
• InChIKey: CJFSTVFDNKEPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridine-4-carbonyl)-3-[4-(propan-2-yl)phenyl]thiourea
• IUPAC Traditional name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(4-isopropylphenyl)thiourea
• Synonyms: N-(2,6-dichloroisonicotinoyl)-N'-(4-isopropylphenyl)thiourea

Database IDs

• MDL Number: MFCD01935097
• PubChem SID: 162043419
• PubChem CID: 2774105

CALCULATED PROPERTIES

• Acid pKa: 5.551615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.026325
• LogD (pH = 7.4): 4.0855103
• Log P: 5.2858434
• Molar Refractivity: 101.5911 cm^3
• Polarizability: 37.59588 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false