1-(4-cyano-2-fluorophenyl)-3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]urea

• ChemBase ID: 539013
• Molecular Formular: C13H14FN3O3S
• Molecular Mass: 311.3319632
• Monoisotopic Mass: 311.07399054
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c(cc(C#N)cc2)F)CC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H14FN3O3S/c14-11-5-9(6-15)1-2-12(11)17-13(18)16-7-10-3-4-21(19,20)8-10/h1-2,5,10H,3-4,7-8H2,(H2,16,17,18)
• InChIKey: PYCHFUYGLVQQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-fluorophenyl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• IUPAC Traditional name: 1-(4-cyano-2-fluorophenyl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• Synonyms: N-(4-cyano-2-fluorophenyl)-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0024834827
• LogD (pH = 7.4): -0.0025215945
• Log P: -0.002482996
• Molar Refractivity: 76.3806 cm^3
• Polarizability: 28.806997 Å^3
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.87
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 3