tert-butyl 3-carbamothioylpiperidine-1-carboxylate

• ChemBase ID: 90377
• Molecular Formular: C11H20N2O2S
• Molecular Mass: 244.3537
• Monoisotopic Mass: 244.12454889
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=S)N)CCC1
• Canonical SMILES: NC(=S)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-5-8(7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16)
• InChIKey: ZCELPXRDWJCIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamothioylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-carbamothioylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-carbamothioylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-carbamothioylpiperidine; 1-(tert-Butoxycarbonyl)piperidine-3-thiocarboxamide; 3-Carbamothioylpiperidine, N1-BOC protected; tert-butyl 3-(thiocarbamoyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 274682-80-3
• MDL Number: MFCD10700060
• PubChem SID: 162077190
• PubChem CID: 23546083

CALCULATED PROPERTIES

• Acid pKa: 12.473133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4022597
• LogD (pH = 7.4): 1.4022629
• Log P: 1.4022597
• Molar Refractivity: 67.7295 cm^3
• Polarizability: 26.731754 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 98%