3-(pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine-2-carbothioamide

• ChemBase ID: 101949
• Molecular Formular: C11H12F3N3S
• Molecular Mass: 275.2932896
• Monoisotopic Mass: 275.07040306
• SMILES: c1(c(cc(C(F)(F)F)cn1)N1CCCC1)C(=S)N
• Canonical SMILES: NC(=S)c1ncc(cc1N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3S/c12-11(13,14)7-5-8(17-3-1-2-4-17)9(10(15)18)16-6-7/h5-6H,1-4H2,(H2,15,18)
• InChIKey: PQEAKIQHXQYIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine-2-carbothioamide
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine-2-carbothioamide
• Synonyms: 3-(1-pyrrolidinyl)-5-(trifluoromethyl)pyridine-2-carbothioamide

Database IDs

• CAS Number: 257287-82-4
• MDL Number: MFCD01934552
• PubChem SID: 162088455
• PubChem CID: 2740470

CALCULATED PROPERTIES

• Acid pKa: 14.010001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2731915
• LogD (pH = 7.4): 2.273618
• Log P: 2.2736235
• Molar Refractivity: 68.5417 cm^3
• Polarizability: 24.517946 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%