3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 326332
• Molecular Formular: C15H13N5OS
• Molecular Mass: 311.36162
• Monoisotopic Mass: 311.08408106
• SMILES: n1c(NC(=O)NCc2ncccc2)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C15H13N5OS/c21-14(17-10-12-8-4-5-9-16-12)19-15-18-13(20-22-15)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,19,20,21)
• InChIKey: NACMLOBIFRHKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.252312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.152014
• LogD (pH = 7.4): 3.169236
• Log P: 3.1700566
• Molar Refractivity: 96.334 cm^3
• Polarizability: 32.24886 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -2.05
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4