sodium [(E)-N'-cyano-N-methylcarbamimidoyl]sulfanide

• ChemBase ID: 122911
• Molecular Formular: C3H4N3NaS
• Molecular Mass: 137.13873
• Monoisotopic Mass: 137.00236242
• SMILES: N(=C(\[S-])/NC)/C#N.[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 [(E)-N'-cyano-N-methylcarbamimidoyl]sulfanide
• IUPAC Traditional name: sodium [(E)-N'-cyano-N-methylcarbamimidoyl]sulfanide
• Synonyms: sodium (E)-N'-cyano-N-methylcarbamimidothioate

Database IDs

• PubChem SID: 162217264
• 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

Product Information

• Salt Data: Na+