4-methylpiperazine-1-carbothioamide

• ChemBase ID: 232864
• Molecular Formular: C6H13N3S
• Molecular Mass: 159.25252
• Monoisotopic Mass: 159.08301843
• SMILES: C(=S)(N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)C(=S)N
• InChI: InChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)
• InChIKey: QFACSDPLAUCZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-1-carbothioamide
• IUPAC Traditional name: 4-methylpiperazine-1-carbothioamide
• Synonyms: 4-methylpiperazine-1-carbothioamide

Database IDs

• CAS Number: 33860-28-5
• MDL Number: MFCD04116805
• PubChem SID: 164288774
• PubChem CID: 2113086

CALCULATED PROPERTIES

• Acid pKa: 14.744467
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8301415
• LogD (pH = 7.4): -0.372114
• Log P: -0.17949256
• Molar Refractivity: 46.977 cm^3
• Polarizability: 18.290148 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%