1-(2-methoxy-6-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase ID: 862386
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1c(C)cccc1OC)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-6-5-7-11(17-3)12(10)14-13(16)15(2)8-9-18-4/h5-7H,8-9H2,1-4H3,(H,14,16)
• InChIKey: YUISAOYMOQYXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-6-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(2-methoxy-6-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• Synonyms: N'-(2-methoxy-6-methylphenyl)-N-methyl-N-[2-(methylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4728818
• LogD (pH = 7.4): 2.4728718
• Log P: 2.472882
• Molar Refractivity: 78.0214 cm^3
• Polarizability: 29.212654 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -3.04
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5