3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide

• ChemBase ID: 166822
• Molecular Formular: C8H14N6O4S3
• Molecular Mass: 354.42956
• Monoisotopic Mass: 354.02386596
• SMILES: s1cc(nc1N=C(N)N)CS(=O)CCC(=O)NS(=O)(=O)N
• Canonical SMILES: O=S(Cc1csc(n1)N=C(N)N)CCC(=O)NS(=O)(=O)N
• InChI: InChI=1S/C8H14N6O4S3/c9-7(10)13-8-12-5(3-19-8)4-20(16)2-1-6(15)14-21(11,17)18/h3H,1-2,4H2,(H,14,15)(H2,11,17,18)(H4,9,10,12,13)
• InChIKey: SOOLGLOWIWDUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide
• IUPAC Traditional name: 3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide
• Synonyms: 3-[2-(Diaminomethyleneamino)-1,3-thiazol-4-ylmethylsulphinyl]-N-sulphamoylpropanamide (Famotidine Metabolite); 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]-N-(aminosulfonyl)propanamide

Database IDs

• CAS Number: 1020719-36-1
• PubChem SID: 162260955
• PubChem CID: 3661696

CALCULATED PROPERTIES

• Acid pKa: 4.1834874
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.522207
• LogD (pH = 7.4): -2.5442617
• Log P: -2.5096385
• Molar Refractivity: 80.0085 cm^3
• Polarizability: 31.169899 Å^3
• Polar Surface Area: 183.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly); Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 158-162°C dec.

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - D416367

A metabolite of the drug Famotidine.