tert-butyl 4-carbamothioylpiperidine-1-carboxylate

• ChemBase ID: 67729
• Molecular Formular: C11H20N2O2S
• Molecular Mass: 244.3537
• Monoisotopic Mass: 244.12454889
• SMILES: N1(CCC(CC1)C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=S)N)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16)
• InChIKey: SCGQNJHAAYUQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-carbamothioylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-carbamothioylpiperidine-1-carboxylate
• Synonyms: 1-tert-Butoxycarbonylpiperidine-4-carbothioamide; tert-Butyl 4-carbamothioylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-carbamothioylpiperidine; 1-(tert-Butoxycarbonyl)piperidine-4-thiocarboxamide; 4-Carbamothioylpiperidine, N1-BOC protected 97%; tert-butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 214834-18-1
• MDL Number: MFCD02180954
• PubChem SID: 162033464
• PubChem CID: 2735648

CALCULATED PROPERTIES

• Acid pKa: 12.644218
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2463522
• LogD (pH = 7.4): 1.2463545
• Log P: 1.2463522
• Molar Refractivity: 67.8835 cm^3
• Polarizability: 26.731602 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%