piperidine-4-carbothioamide

• ChemBase ID: 300162
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: C1CNCCC1C(=S)N
• Canonical SMILES: NC(=S)C1CCNCC1
• InChI: InChI=1S/C6H12N2S/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)
• InChIKey: LXOBYAWHAIZPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carbothioamide
• IUPAC Traditional name: piperidine-4-carbothioamide
• Synonyms: piperidine-4-carbothioamide; Piperidine-4-thiocarboxamide

Database IDs

• CAS Number: 112401-09-9
• MDL Number: MFCD09055273

CALCULATED PROPERTIES

• Acid pKa: 12.646972
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.2629838
• LogD (pH = 7.4): -2.6819327
• Log P: -0.036840856
• Molar Refractivity: 42.8884 cm^3
• Polarizability: 17.16238 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%