1-(6-methyl-2H-1,3-benzodioxol-5-yl)-3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea

• ChemBase ID: 748061
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: n1c(csc1CSC)CNC(=O)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C15H17N3O3S2/c1-9-3-12-13(21-8-20-12)4-11(9)18-15(19)16-5-10-6-23-14(17-10)7-22-2/h3-4,6H,5,7-8H2,1-2H3,(H2,16,18,19)
• InChIKey: ZVMFCJSUVLTMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-2H-1,3-benzodioxol-5-yl)-3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea
• IUPAC Traditional name: 1-(6-methyl-2H-1,3-benzodioxol-5-yl)-3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea
• Synonyms: N-(6-methyl-1,3-benzodioxol-5-yl)-N'-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.439069
• LogD (pH = 7.4): 2.439118
• Log P: 2.4391186
• Molar Refractivity: 91.5222 cm^3
• Polarizability: 34.753532 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.39
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5