5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorobenzamide

• ChemBase ID: 736710
• Molecular Formular: C12H16FN3O2S
• Molecular Mass: 285.3377432
• Monoisotopic Mass: 285.09472599
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCSCC)c1)F
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C12H16FN3O2S/c1-2-19-6-5-15-12(18)16-8-3-4-10(13)9(7-8)11(14)17/h3-4,7H,2,5-6H2,1H3,(H2,14,17)(H2,15,16,18)
• InChIKey: GEJKFSSXWQAOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorobenzamide
• IUPAC Traditional name: 5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorobenzamide
• Synonyms: 5-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444596
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1398281
• LogD (pH = 7.4): 1.139831
• Log P: 1.1398281
• Molar Refractivity: 75.7129 cm^3
• Polarizability: 27.512676 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.67
• LOG S: -2.71
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6