N-cyano-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide

• ChemBase ID: 166065
• Molecular Formular: C9H13N7S2
• Molecular Mass: 283.37642
• Monoisotopic Mass: 283.06738545
• SMILES: s1cc(nc1N=C(N)N)CSCCC(=N)NC#N
• Canonical SMILES: N#CNC(=N)CCSCc1csc(n1)N=C(N)N
• InChI: InChI=1S/C9H13N7S2/c10-5-14-7(11)1-2-17-3-6-4-18-9(15-6)16-8(12)13/h4H,1-3H2,(H2,11,14)(H4,12,13,15,16)
• InChIKey: DFHYHFAHYAJKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyano-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide
• IUPAC Traditional name: N-cyano-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide
• Synonyms: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-cyanopropanimidamide; N-Desaminosulfonyl-N-cyano Famotidine

Database IDs

• CAS Number: 76823-97-7
• PubChem SID: 162260198
• PubChem CID: 15572361

CALCULATED PROPERTIES

• Acid pKa: 19.382566
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.2933688
• LogD (pH = 7.4): -1.1804819
• Log P: -0.20085816
• Molar Refractivity: 84.8688 cm^3
• Polarizability: 27.025614 Å^3
• Polar Surface Area: 136.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288505

An impurity of Famotidine (F102250).

REFERENCES

• Helali, N. et al.: Chromatographia, 60, 455 (2004)
• Olea-azar, C. et al.: J. Mol. Struc. THEOCHEM, 390, 239 (2004)