sodium ({4-[(1E)-[(carbamothioylamino)imino]methyl]phenyl}amino)methanesulfonate hydrate

• ChemBase ID: 54745
• Molecular Formular: C9H13N4NaO4S2
• Molecular Mass: 328.34369
• Monoisotopic Mass: 328.0275912
• SMILES: S(=O)(=O)(CNc1ccc(/C=N/NC(=S)N)cc1)[O-].[Na+].O
• Canonical SMILES: NC(=S)N/N=C/c1ccc(cc1)NCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C9H12N4O3S2.Na.H2O/c10-9(17)13-12-5-7-1-3-8(4-2-7)11-6-18(14,15)16;;/h1-5,11H,6H2,(H3,10,13,17)(H,14,15,16);;1H2/q;+1;/p-1/b12-5+
• InChIKey: GKBNHZDWQUMRFH-ORQKEDRFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ({4-[(1E)-[(carbamothioylamino)imino]methyl]phenyl}amino)methanesulfonate hydrate
• IUPAC Traditional name: sodium ({4-[(1E)-[(carbamothioylamino)imino]methyl]phenyl}amino)methanesulfonate hydrate
• Synonyms: Sodium ({4-[2-(aminocarbonothioyl)carbono-hydrazonoyl]phenyl}amino)methanesulfonate hydrate

Database IDs

• MDL Number: MFCD00427286
• PubChem SID: 162059508
• PubChem CID: 54776447

CALCULATED PROPERTIES

• Acid pKa: -1.2189147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3270025
• LogD (pH = 7.4): -2.025532
• Log P: -1.2770095
• Molar Refractivity: 73.2349 cm^3
• Polarizability: 27.985882 Å^3
• Polar Surface Area: 119.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false