1-(2-{[(2-carbamimidamidoethyl)sulfanyl]sulfonyl}ethyl)guanidine

• ChemBase ID: 169794
• Molecular Formular: C6H16N6O2S2
• Molecular Mass: 268.36024
• Monoisotopic Mass: 268.07761578
• SMILES: NC(=N)NCCSS(=O)(=O)CCNC(=N)N
• Canonical SMILES: NC(=N)NCCSS(=O)(=O)CCNC(=N)N
• InChI: InChI=1S/C6H16N6O2S2/c7-5(8)11-1-3-15-16(13,14)4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
• InChIKey: JVBWIEKHVIHABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-carbamimidamidoethyl)sulfanyl]sulfonyl}ethyl)guanidine
• IUPAC Traditional name: 1-{2-[(2-carbamimidamidoethyl)sulfanylsulfonyl]ethyl}guanidine
• Synonyms: 2-[(Aminoiminomethyl)amino]ethanesulfonothioic Acid S-[2-[(Aminoiminomethyl)amino]ethyl] Ester Hydrobromide; 2-Guanidinoethyl 2-Guanidinoethanethiosulfonate, Dihydrobromide

Database IDs

• CAS Number: 91784-03-1
• PubChem SID: 162263926
• PubChem CID: 3597413

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -7.2562995
• LogD (pH = 7.4): -7.2478395
• Log P: -2.4254901
• Molar Refractivity: 85.0757 cm^3
• Polarizability: 25.239105 Å^3
• Polar Surface Area: 157.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 154-156°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - G825000

A water soluble sulfhydryl active agent.

REFERENCES

• Field, L., et al.: J. Med. Chem.: 7, 39 (1964)