1-(4-cyano-2-fluorophenyl)-3-[3-(methylsulfanyl)propyl]urea

• ChemBase ID: 521798
• Molecular Formular: C12H14FN3OS
• Molecular Mass: 267.3224632
• Monoisotopic Mass: 267.0841613
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Nc1ccc(cc1F)C#N
• InChI: InChI=1S/C12H14FN3OS/c1-18-6-2-5-15-12(17)16-11-4-3-9(8-14)7-10(11)13/h3-4,7H,2,5-6H2,1H3,(H2,15,16,17)
• InChIKey: VSSSFCZKTRMRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-fluorophenyl)-3-[3-(methylsulfanyl)propyl]urea
• IUPAC Traditional name: 1-(4-cyano-2-fluorophenyl)-3-[3-(methylsulfanyl)propyl]urea
• Synonyms: N-(4-cyano-2-fluorophenyl)-N'-[3-(methylthio)propyl]urea

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.1081207
• LogD (pH = 7.4): 2.1080828
• Log P: 2.1081212
• Molar Refractivity: 72.2697 cm^3
• Polarizability: 26.460648 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.43005
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.89
• LOG S: -3.03
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2