benzyl 4-carbamothioylpiperidine-1-carboxylate

• ChemBase ID: 76024
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: N1(CCC(CC1)C(=S)N)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=S)N)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O2S/c15-13(19)12-6-8-16(9-7-12)14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,19)
• InChIKey: NOXHDLSQVLNVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-carbamothioylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-carbamothioylpiperidine-1-carboxylate
• Synonyms: Benzyl 4-[amino(thiocarbonyl)]piperidine-1-carboxylate; Piperidine-4-thiocarboxamide, N1-CBZ protected 97%; benzyl 4-[amino(thiocarbonyl)]piperidine-1-carboxylate

Database IDs

• CAS Number: 167757-46-2
• MDL Number: MFCD09702422
• PubChem SID: 162040942
• PubChem CID: 18969329

CALCULATED PROPERTIES

• Acid pKa: 12.644605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9164869
• LogD (pH = 7.4): 1.9164891
• Log P: 1.9168657
• Molar Refractivity: 78.6905 cm^3
• Polarizability: 30.794874 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%