piperidine-2-carbothioamide

• ChemBase ID: 278756
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: C(=S)(C1NCCCC1)N
• Canonical SMILES: NC(=S)C1CCCCN1
• InChI: InChI=1S/C6H12N2S/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)
• InChIKey: HBYDKQYZBZQJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-2-carbothioamide
• IUPAC Traditional name: piperidine-2-carbothioamide
• Synonyms: piperidine-2-carbothioamide

Database IDs

• MDL Number: MFCD19982623
• PubChem SID: 164334666
• PubChem CID: 54594978

CALCULATED PROPERTIES

• Acid pKa: 11.81609
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.7830558
• LogD (pH = 7.4): -2.2897944
• Log P: 0.4284534
• Molar Refractivity: 42.4784 cm^3
• Polarizability: 17.164463 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%