3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase ID: 661468
• Molecular Formular: C14H18N2O3S2
• Molecular Mass: 326.43432
• Monoisotopic Mass: 326.07588445
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O3S2/c1-2-8-20-13-6-4-3-5-12(13)16-14(17)15-11-7-9-21(18,19)10-11/h3-7,9,11H,2,8,10H2,1H3,(H2,15,16,17)
• InChIKey: XUDQUJWECSOVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-(propylsulfanyl)phenyl]urea
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[2-(propylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.536153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6011046
• LogD (pH = 7.4): 1.6011016
• Log P: 1.6011046
• Molar Refractivity: 87.0362 cm^3
• Polarizability: 33.666027 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.99
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5