ethyl 1-(carbamothioylmethyl)piperidine-4-carboxylate

• ChemBase ID: 117697
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: N1(CC(=S)N)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC(=S)N
• InChI: InChI=1S/C10H18N2O2S/c1-2-14-10(13)8-3-5-12(6-4-8)7-9(11)15/h8H,2-7H2,1H3,(H2,11,15)
• InChIKey: UGZRKTFQMVWSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(carbamothioylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(carbamothioylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(2-amino-2-thioxoethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD11052375
• PubChem SID: 162102682
• PubChem CID: 45496683

CALCULATED PROPERTIES

• Acid pKa: 12.0242605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.492107
• LogD (pH = 7.4): -0.74165285
• Log P: 0.3268924
• Molar Refractivity: 63.7854 cm^3
• Polarizability: 25.280863 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.249

Product Information

• Purity: 95+%