1-[3-(methylsulfanyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea

• ChemBase ID: 520266
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: C(=O)(Nc1cc(SC)ccc1)NCCCC1COCC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)NCCCC1COCC1
• InChI: InChI=1S/C15H22N2O2S/c1-20-14-6-2-5-13(10-14)17-15(18)16-8-3-4-12-7-9-19-11-12/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,16,17,18)
• InChIKey: NZBZBVORERSRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea
• IUPAC Traditional name: 1-[3-(methylsulfanyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea
• Synonyms: N-[3-(methylthio)phenyl]-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5956593
• LogD (pH = 7.4): 2.595659
• Log P: 2.5956593
• Molar Refractivity: 85.1478 cm^3
• Polarizability: 32.239483 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: 2.22
• LOG S: -3.24
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6