sodium 4-methylpiperazine-1-carbothioylsulfanide

• ChemBase ID: 120447
• Molecular Formular: C6H11N2NaS2
• Molecular Mass: 198.28471
• Monoisotopic Mass: 198.02613464
• SMILES: C(=S)(N1CCN(CC1)C)[S-].[Na+]
• Canonical SMILES: CN1CCN(CC1)C(=S)[S-].[Na+]
• InChI: InChI=1S/C6H12N2S2.Na/c1-7-2-4-8(5-3-7)6(9)10;/h2-5H2,1H3,(H,9,10);/q;+1/p-1
• InChIKey: JPKVEDOCKBMPHK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methylpiperazine-1-carbothioylsulfanide
• IUPAC Traditional name: sodium 4-methylpiperazine-1-carbothioylsulfanide
• Synonyms: sodium 4-methylpiperazine-1-carbodithioate

Database IDs

• PubChem SID: 162214800
• PubChem CID: 23673585

CALCULATED PROPERTIES

• Acid pKa: 1.6703391
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6878704
• LogD (pH = 7.4): 0.36481142
• Log P: 0.6942924
• Molar Refractivity: 52.3108 cm^3
• Polarizability: 20.536503 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+