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

• ChemBase ID: 521958
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: C(=O)(Nc1cc(OC)ccc1)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C12H18N2O2S/c1-3-17-8-7-13-12(15)14-10-5-4-6-11(9-10)16-2/h4-6,9H,3,7-8H2,1-2H3,(H2,13,14,15)
• InChIKey: ZHZJTBSPYXXLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9888146
• LogD (pH = 7.4): 1.9888139
• Log P: 1.9888146
• Molar Refractivity: 72.8813 cm^3
• Polarizability: 27.44851 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.72
• LOG S: -3.38
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6