N-[1-(hydrazinecarbonyl)-3-(methylsulfanyl)propyl]-4-(trifluoromethyl)benzamide

• ChemBase ID: 101616
• Molecular Formular: C13H16F3N3O2S
• Molecular Mass: 335.3452496
• Monoisotopic Mass: 335.09153243
• SMILES: C(c1ccc(C(=O)NC(C(=O)NN)CCSC)cc1)(F)(F)F
• Canonical SMILES: NNC(=O)C(NC(=O)c1ccc(cc1)C(F)(F)F)CCSC
• InChI: InChI=1S/C13H16F3N3O2S/c1-22-7-6-10(12(21)19-17)18-11(20)8-2-4-9(5-3-8)13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,20)(H,19,21)
• InChIKey: FGDPUEBTKXFHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydrazinecarbonyl)-3-(methylsulfanyl)propyl]-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[1-(hydrazinecarbonyl)-3-(methylsulfanyl)propyl]-4-(trifluoromethyl)benzamide
• Synonyms: N1-[1-(hydrazinocarbonyl)-3-(methylthio)propyl]-4-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 175202-27-4
• MDL Number: MFCD00174305
• PubChem SID: 162088013
• PubChem CID: 3875403

CALCULATED PROPERTIES

• Acid pKa: 11.218167
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5192322
• LogD (pH = 7.4): 1.5200973
• Log P: 1.5201683
• Molar Refractivity: 79.9803 cm^3
• Polarizability: 29.285221 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%