1-(2H-1,3-benzodioxol-5-yl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea

• ChemBase ID: 353314
• Molecular Formular: C14H16N4O3S2
• Molecular Mass: 352.43184
• Monoisotopic Mass: 352.06638239
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H16N4O3S2/c1-9-17-18-14(23-9)22-6-2-5-15-13(19)16-10-3-4-11-12(7-10)21-8-20-11/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,19)
• InChIKey: GZKXLQUBNXXNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• Synonyms: N-1,3-benzodioxol-5-yl-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6536455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6927983
• LogD (pH = 7.4): 1.6928005
• Log P: 1.6928008
• Molar Refractivity: 91.269 cm^3
• Polarizability: 33.94864 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -4.34
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6