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

• ChemBase ID: 834502
• Molecular Formular: C14H13N5OS2
• Molecular Mass: 331.41592
• Monoisotopic Mass: 331.05615206
• SMILES: C(=O)(Nc1scnn1)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnc(s1)c1ccccc1)C)Nc1nncs1
• InChI: InChI=1S/C14H13N5OS2/c1-19(14(20)17-13-18-16-9-21-13)8-11-7-15-12(22-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,17,18,20)
• InChIKey: DCFDRYMOTYEPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.203637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.324299
• LogD (pH = 7.4): 2.3238835
• Log P: 2.3245344
• Molar Refractivity: 98.9023 cm^3
• Polarizability: 32.806583 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.06
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4