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

• ChemBase ID: 166823
• Molecular Formular: C8H15N7O3S3
• Molecular Mass: 353.4448
• Monoisotopic Mass: 353.03985038
• SMILES: s1cc(nc1N=C(N)N)CS(=O)CC/C(=N/S(=O)(=O)N)/N
• Canonical SMILES: O=S(Cc1csc(n1)N=C(N)N)CC/C(=N/S(=O)(=O)N)/N
• InChI: InChI=1S/C8H15N7O3S3/c9-6(15-21(12,17)18)1-2-20(16)4-5-3-19-8(13-5)14-7(10)11/h3H,1-2,4H2,(H2,9,15)(H2,12,17,18)(H4,10,11,13,14)
• InChIKey: LAZSSGBZNCVJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropimidamide
• IUPAC Traditional name: (Z)-3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropimidamide
• Synonyms: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]-N-(aminosulfonyl)propanimidamide; 3-[2-(Diaminomethyleneamino)-1,3-thiazol-4-ylmethylsulphinyl]-N-sulphamoylpropanamidine

Database IDs

• CAS Number: 90237-03-9
• PubChem SID: 162260956
• PubChem CID: 13949559

CALCULATED PROPERTIES

• Acid pKa: 9.27887
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -5.0105433
• LogD (pH = 7.4): -4.254075
• Log P: -3.5681937
• Molar Refractivity: 81.9877 cm^3
• Polarizability: 31.409075 Å^3
• Polar Surface Area: 192.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Yellow
• Melting Point: 85-95°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D416368

An intermediate in the synthesis of the metabolite of the drug Famotidine.