1-(4-ethenylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase ID: 369630
• Molecular Formular: C13H18N2OS
• Molecular Mass: 250.35982
• Monoisotopic Mass: 250.11398421
• SMILES: C(=O)(Nc1ccc(C=C)cc1)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1ccc(cc1)C=C)C
• InChI: InChI=1S/C13H18N2OS/c1-4-11-5-7-12(8-6-11)14-13(16)15(2)9-10-17-3/h4-8H,1,9-10H2,2-3H3,(H,14,16)
• InChIKey: RTYRKUDVDKMWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethenylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(4-ethenylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• Synonyms: N-methyl-N-[2-(methylthio)ethyl]-N'-(4-vinylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552747
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.853834
• LogD (pH = 7.4): 2.8538337
• Log P: 2.853834
• Molar Refractivity: 76.2033 cm^3
• Polarizability: 28.444471 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.32
• LOG S: -3.01
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5