1-(2,6-dichloropyridin-4-yl)-3-(thiophen-2-ylmethyl)urea

• ChemBase ID: 84391
• Molecular Formular: C11H9Cl2N3OS
• Molecular Mass: 302.17966
• Monoisotopic Mass: 300.98433828
• SMILES: n1c(cc(cc1Cl)NC(=O)NCc1cccs1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NCc1cccs1
• InChI: InChI=1S/C11H9Cl2N3OS/c12-9-4-7(5-10(13)16-9)15-11(17)14-6-8-2-1-3-18-8/h1-5H,6H2,(H2,14,15,16,17)
• InChIKey: NISPERNHRQYNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridin-4-yl)-3-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2,6-dichloropyridin-4-yl)-3-(thiophen-2-ylmethyl)urea
• Synonyms: N-(2,6-dichloro-4-pyridyl)-N'-(2-thienylmethyl)urea

Database IDs

• MDL Number: MFCD00125137
• PubChem SID: 162071507
• PubChem CID: 2782028

CALCULATED PROPERTIES

• Acid pKa: 12.528335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1692123
• LogD (pH = 7.4): 3.1692095
• Log P: 3.1692126
• Molar Refractivity: 75.5722 cm^3
• Polarizability: 27.692362 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true