tert-butyl 3-(carbamothioylmethyl)piperidine-1-carboxylate

• ChemBase ID: 801652
• Molecular Formular: C12H22N2O2S
• Molecular Mass: 258.38028
• Monoisotopic Mass: 258.14019895
• SMILES: C1CCN(CC1CC(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-6-4-5-9(8-14)7-10(13)17/h9H,4-8H2,1-3H3,(H2,13,17)
• InChIKey: FRUBOLNDTHUZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(carbamothioylmethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(carbamothioylmethyl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(2-AMINO-2-THIOXOETHYL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.944417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5129074
• LogD (pH = 7.4): 1.5129086
• Log P: 1.5129074
• Molar Refractivity: 72.3816 cm^3
• Polarizability: 28.571217 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%