3-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)propanoic acid

• ChemBase ID: 101908
• Molecular Formular: C11H11F3N2O2S
• Molecular Mass: 292.2774496
• Monoisotopic Mass: 292.04933326
• SMILES: C(c1c(NC(=S)NCCC(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CCNC(=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2S/c12-11(13,14)7-3-1-2-4-8(7)16-10(19)15-6-5-9(17)18/h1-4H,5-6H2,(H,17,18)(H2,15,16,19)
• InChIKey: XYMHGKUYYQCCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)propanoic acid
• IUPAC Traditional name: 3-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)propanoic acid
• Synonyms: 3-({[2-(trifluoromethyl)anilino]carbothioyl}amino)propanoic acid

Database IDs

• CAS Number: 519056-57-6
• MDL Number: MFCD00125471
• PubChem SID: 162088410
• PubChem CID: 2730331

CALCULATED PROPERTIES

• Acid pKa: 4.2539124
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.315908
• LogD (pH = 7.4): -0.41980985
• Log P: 2.5838008
• Molar Refractivity: 69.243 cm^3
• Polarizability: 25.10009 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%