ethyl 4-(carbamothioylamino)piperidine-1-carboxylate

• ChemBase ID: 258324
• Molecular Formular: C9H17N3O2S
• Molecular Mass: 231.31518
• Monoisotopic Mass: 231.1041478
• SMILES: N1(C(=O)OCC)CCC(NC(=S)N)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=S)N
• InChI: InChI=1S/C9H17N3O2S/c1-2-14-9(13)12-5-3-7(4-6-12)11-8(10)15/h7H,2-6H2,1H3,(H3,10,11,15)
• InChIKey: BPCZINMJOTUUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(carbamothioylamino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(carbamothioylamino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(aminocarbonothioyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09932791
• PubChem SID: 164314234
• PubChem CID: 11535967

CALCULATED PROPERTIES

• Acid pKa: 14.064979
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.020488743
• LogD (pH = 7.4): -0.020488817
• Log P: -0.020488657
• Molar Refractivity: 62.1247 cm^3
• Polarizability: 24.205595 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%