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

• ChemBase ID: 423775
• Molecular Formular: C13H11N5OS2
• Molecular Mass: 317.38934
• Monoisotopic Mass: 317.040502
• SMILES: c1(scnn1)NC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Nc1nncs1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C13H11N5OS2/c19-12(17-13-18-16-8-21-13)14-6-10-11(15-7-20-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17,18,19)
• InChIKey: VMFWTJLCZNGWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.240628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1091259
• LogD (pH = 7.4): 2.1085682
• Log P: 2.1091638
• Molar Refractivity: 83.6682 cm^3
• Polarizability: 31.62024 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: 1.6
• LOG S: -2.88
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4