3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}urea

• ChemBase ID: 820409
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1c(NC(=O)NCc2c(n3c(ncc3)C)cccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C15H16N6OS/c1-10-18-15(23-20-10)19-14(22)17-9-12-5-3-4-6-13(12)21-8-7-16-11(21)2/h3-8H,9H2,1-2H3,(H2,17,18,19,20,22)
• InChIKey: FJFGUQNZBXLBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}urea
• Synonyms: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3140835
• LogD (pH = 7.4): 2.2033217
• Log P: 2.3406134
• Molar Refractivity: 100.6155 cm^3
• Polarizability: 33.50054 Å^3
• Polar Surface Area: 84.73 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: 2.34
• LOG S: -3.59
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4