1-(2-ethoxyphenyl)-3-[2-(ethylsulfanyl)ethyl]urea

• ChemBase ID: 670180
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: C(=O)(Nc1c(OCC)cccc1)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C13H20N2O2S/c1-3-17-12-8-6-5-7-11(12)15-13(16)14-9-10-18-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)
• InChIKey: BNHCYJXRVFQLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• Synonyms: N-(2-ethoxyphenyl)-N'-[2-(ethylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.992268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3456223
• LogD (pH = 7.4): 2.345612
• Log P: 2.3456225
• Molar Refractivity: 77.6299 cm^3
• Polarizability: 29.289366 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -3.66
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7