2-(4-acetylpiperazin-1-yl)ethanethioamide

• ChemBase ID: 117307
• Molecular Formular: C8H15N3OS
• Molecular Mass: 201.2892
• Monoisotopic Mass: 201.09358312
• SMILES: N1(C(=O)C)CCN(CC(=S)N)CC1
• Canonical SMILES: NC(=S)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H15N3OS/c1-7(12)11-4-2-10(3-5-11)6-8(9)13/h2-6H2,1H3,(H2,9,13)
• InChIKey: DYHQKCDHXMBJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(4-acetylpiperazin-1-yl)ethanethioamide
• Synonyms: 2-(4-acetylpiperazin-1-yl)ethanethioamide; 2-(4-Acetyl-piperazin-1-yl)-thioacetamide

Database IDs

• CAS Number: 1016799-62-4
• MDL Number: MFCD09945165
• PubChem SID: 162102134
• PubChem CID: 24705741

CALCULATED PROPERTIES

• Acid pKa: 12.020892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9959397
• LogD (pH = 7.4): -1.4393914
• Log P: -1.1749064
• Molar Refractivity: 56.2071 cm^3
• Polarizability: 22.040905 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Partition Coefficient: -1.738
• Hydrophobicity(logP): -0.728

Product Information

• Purity: 95%; 95+%