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

• ChemBase ID: 239580
• Molecular Formular: C7H15N3S
• Molecular Mass: 173.2791
• Monoisotopic Mass: 173.0986685
• SMILES: N1(CC(=S)N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(=S)N
• InChI: InChI=1S/C7H15N3S/c1-9-2-4-10(5-3-9)6-7(8)11/h2-6H2,1H3,(H2,8,11)
• InChIKey: KAUKVYOVJQGSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)ethanethioamide
• Synonyms: 2-(4-methylpiperazin-1-yl)ethanethioamide; 2-(4-METHYL-PIPERAZIN-1-YL)-THIOACETAMIDE

Database IDs

• CAS Number: 164926-91-4
• MDL Number: MFCD06738873
• PubChem SID: 164295490
• PubChem CID: 24692624

CALCULATED PROPERTIES

• Acid pKa: 12.021378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3459463
• LogD (pH = 7.4): -1.6113058
• Log P: -0.40180066
• Molar Refractivity: 51.9359 cm^3
• Polarizability: 20.53169 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.119

Product Information

• Purity: 95%; 98%