1,2,4-thiadiazole-3,5-diamine

• ChemBase ID: 179868
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: n1c(nsc1N)N
• Canonical SMILES: Nc1snc(n1)N
• InChI: InChI=1S/C2H4N4S/c3-1-5-2(4)7-6-1/h(H4,3,4,5,6)
• InChIKey: SLGAYYOOVPWBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-thiadiazole-3,5-diamine
• IUPAC Traditional name: 1,2,4-thiadiazole-3,5-diamine
• Synonyms: 3,5-Diamino-1,2,4-thiadiazole; Amtizole; 1,2,4-thiadiazole-3,5-diamine

Database IDs

• CAS Number: 34283-30-2
• MDL Number: MFCD00159795
• PubChem SID: 164235778
• PubChem CID: 161810

CALCULATED PROPERTIES

• Acid pKa: 14.223241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.034679513
• LogD (pH = 7.4): 0.038183782
• Log P: 0.038228717
• Molar Refractivity: 29.8998 cm^3
• Polarizability: 9.655745 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.591

Pharmacology Properties

• Mechanism of Action: Antioxidant; Na-K-atpase inhibitor

Product Information

• Purity: 95%
• Application(s): Antioxidant

REFERENCES

• Dost, K., Ber., 1906, 39, 863, (deriv)
• Kurzer, F., J.C.S., 1955, 1, (synth)
• Kurzer, F. et al., J.C.S., 1962, 4191, (uv, deriv)
• Shoeb, A. et al., Org. Mass Spectrom., 1973, 7, 555, (ms)
• Akiba, K. et al., Bull. Chem. Soc. Jpn., 1976, 49, 550, (synth, deriv)
• Senda, H. et al., Acta Cryst. C, 1985, 41, 1329, (synth, cryst struct, deriv)
• Butler, A. et al., Acta Chem. Scand., Ser. B, 1986, 40, 779, (cmr, struct, deriv)