piperidine-1-carbothioamide

• ChemBase ID: 52203
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: N1(CCCCC1)C(=S)N
• Canonical SMILES: NC(=S)N1CCCCC1
• InChI: InChI=1S/C6H12N2S/c7-6(9)8-4-2-1-3-5-8/h1-5H2,(H2,7,9)
• InChIKey: UERQMZVFUXRQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-1-carbothioamide
• IUPAC Traditional name: 1-piperidinethiocarboxamide
• Synonyms: 1-Piperidinethiocarboxamide; Piperidine-1-thiocarboxamide; 1-哌啶硫代甲酰胺

Database IDs

• CAS Number: 14294-09-8
• MDL Number: MFCD00041230
• Beilstein Number: 383640
• PubChem SID: 162056966
• PubChem CID: 1551232

CALCULATED PROPERTIES

• Acid pKa: 14.782211
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.823754
• LogD (pH = 7.4): 0.823754
• Log P: 0.823754
• Molar Refractivity: 43.0689 cm^3
• Polarizability: 16.765642 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 98%

REFERENCES

• For use in the cleavage of chloroacetamides, see Chloroacetyl chloride, A15846.