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

• ChemBase ID: 672885
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: n1c(NC(=O)NCc2nc(c(s2)C)C)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H15N5OS2/c1-9-10(2)22-12(17-9)8-16-14(21)19-15-18-13(20-23-15)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,18,19,20,21)
• InChIKey: MUDHESTVSBFBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8687928
• LogD (pH = 7.4): 3.8688078
• Log P: 3.869406
• Molar Refractivity: 103.1963 cm^3
• Polarizability: 34.4821 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: 2.99
• LOG S: -4.27
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4