1-(2,6-dichloropyridin-4-yl)-3-[4-(1,2,3-thiadiazol-4-yl)phenyl]urea

• ChemBase ID: 85937
• Molecular Formular: C14H9Cl2N5OS
• Molecular Mass: 366.22516
• Monoisotopic Mass: 364.99048629
• SMILES: n1nc(cs1)c1ccc(cc1)NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)Nc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C14H9Cl2N5OS/c15-12-5-10(6-13(16)19-12)18-14(22)17-9-3-1-8(2-4-9)11-7-23-21-20-11/h1-7H,(H2,17,18,19,22)
• InChIKey: KMTRXJRUIWIHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridin-4-yl)-3-[4-(1,2,3-thiadiazol-4-yl)phenyl]urea
• IUPAC Traditional name: 1-(2,6-dichloropyridin-4-yl)-3-[4-(1,2,3-thiadiazol-4-yl)phenyl]urea
• Synonyms: N-(2,6-dichloro-4-pyridyl)-N'-[4-(1,2,3-thiadiazol-4-yl)phenyl]urea

Database IDs

• MDL Number: MFCD00207648
• PubChem SID: 162073053
• PubChem CID: 2796840

CALCULATED PROPERTIES

• Acid pKa: 10.98441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.171238
• LogD (pH = 7.4): 4.171132
• Log P: 4.17124
• Molar Refractivity: 94.6903 cm^3
• Polarizability: 35.00191 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true