sodium (N'-cyano-N-methylcarbamimidoyl)sulfanide

• ChemBase ID: 137455
• Molecular Formular: C3H4N3NaS
• Molecular Mass: 137.13873
• Monoisotopic Mass: 137.00236242
• SMILES: CN/C(=N/C#N)/[S-].[Na+]
• Canonical SMILES: [S-]/C(=N\C#N)/NC.[Na+]
• InChI: InChI=1S/C3H5N3S.Na/c1-5-3(7)6-2-4;/h1H3,(H2,5,6,7);/q;+1/p-1
• InChIKey: DUIYSPUSAFHYLH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (N'-cyano-N-methylcarbamimidoyl)sulfanide
• IUPAC Traditional name: sodium (N'-cyano-N-methylcarbamimidoyl)sulfanide
• Synonyms: 1-Cyano-3-methylisothiourea sodium salt; 1-氰基-3-甲基异硫脲 钠盐

Database IDs

• CAS Number: 67944-71-2
• EC Number: 267-876-6
• MDL Number: MFCD00078183
• PubChem SID: 24852810; 162231717
• PubChem CID: 23677341

CALCULATED PROPERTIES

• Acid pKa: 6.4370966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4642924
• LogD (pH = 7.4): -0.278423
• Log P: 0.5082532
• Molar Refractivity: 31.2858 cm^3
• Polarizability: 11.316285 Å^3
• Polar Surface Area: 48.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36

Product Information

• Purity: ≥94%
• Linear Formula: CH3NHC(SNa)=NCN