1-(3-cyano-4-methoxyphenyl)-3-[2-(ethylsulfanyl)ethyl]urea

• ChemBase ID: 715410
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(C#N)c(ccc(NC(=O)NCCSCC)c1)OC
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(c(c1)C#N)OC
• InChI: InChI=1S/C13H17N3O2S/c1-3-19-7-6-15-13(17)16-11-4-5-12(18-2)10(8-11)9-14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,17)
• InChIKey: NLZJFFCNBKPPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methoxyphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-methoxyphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• Synonyms: N-(3-cyano-4-methoxyphenyl)-N'-[2-(ethylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8449107
• LogD (pH = 7.4): 1.8449106
• Log P: 1.8449107
• Molar Refractivity: 78.6029 cm^3
• Polarizability: 29.290257 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.68
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 6