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

• ChemBase ID: 168863
• Molecular Formular: C8H15ClN6S2
• Molecular Mass: 294.8279
• Monoisotopic Mass: 294.04881419
• SMILES: s1cc(nc1N=C(N)N)CSCCC(=N)N.Cl
• Canonical SMILES: NC(=N)CCSCc1csc(n1)N=C(N)N.Cl
• InChI: InChI=1S/C8H14N6S2.ClH/c9-6(10)1-2-15-3-5-4-16-8(13-5)14-7(11)12;/h4H,1-3H2,(H3,9,10)(H4,11,12,13,14);1H
• InChIKey: XZWZLJVYMVGCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride
• IUPAC Traditional name: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride
• Synonyms: 3-[[[2-[(Diaminomethylene)amino]thiazol-4-yl]methyl]thio]propanimidamide Hydrochloride; Famotidine Related Compound A Hydrochloride

Database IDs

• CAS Number: 76833-47-1
• PubChem SID: 162262995
• PubChem CID: 15572363

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.407446
• LogD (pH = 7.4): -3.8391876
• Log P: -0.45898405
• Molar Refractivity: 79.1353 cm^3
• Polarizability: 25.304802 Å^3
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >181°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - F102255

Famotidine impurity.

REFERENCES

• Zhong, L., et al.: J. Pharm. Biomed. Anal., 6, 1051 (1998)
• Amin, A., et al.: Anal. Lett., 35, 1851 (1998)
• Singh, S., et al.: J. Pharm. Sci., 91, 253 (1998)