3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase ID: 491547
• Molecular Formular: C14H13N5OS2
• Molecular Mass: 331.41592
• Monoisotopic Mass: 331.05615206
• SMILES: n1c(NC(=O)NCc2nc(sc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N5OS2/c1-9-16-14(22-19-9)18-13(20)15-7-11-8-21-12(17-11)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,15,16,18,19,20)
• InChIKey: PCDNJADDBGVLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC Traditional name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea
• Synonyms: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.267656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1958795
• LogD (pH = 7.4): 3.195433
• Log P: 3.1960025
• Molar Refractivity: 98.0142 cm^3
• Polarizability: 32.728634 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: 2.54
• LOG S: -3.79
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4