2-Imino-4-thiobiuret - CAS 2114-02-5
Catalog: |
BB016644 |
Product Name: |
2-Imino-4-thiobiuret |
CAS: |
2114-02-5 |
Synonyms: |
diaminomethylidenethiourea |
IUPAC Name: | diaminomethylidenethiourea |
Description: | 2-Imino-4-thiobiuret (CAS# 2114-02-5) is used in the design and synthesis of guanylthiourea derivatives which are potential inhibitors of plasmodium falciparum dihydrofolate reductase enzyme. 2-Imino-4-thiobiuret is also used as a reagent in recyclization reactions of N-arylmaleimides with polynucleophilic compounds. |
Molecular Weight: | 118.16 |
Molecular Formula: | C2H6N4S |
Canonical SMILES: | C(=NC(=S)N)(N)N |
InChI: | InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) |
InChI Key: | OKGXJRGLYVRVNE-UHFFFAOYSA-N |
Boiling Point: | 310.5 °C at 760 mmHg |
Purity: | 98 % |
Density: | 1.73 g/cm3 |
Appearance: | White to off-white crystals |
MDL: | MFCD00014472 |
LogP: | 0.60430 |
GHS Hazard Statement: | H302 (18.75%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22866305 | 20120701 | Antihypoxic and antioxidant effects of exogenous succinic acid and aminothiol succinate-containing antihypoxants | Bulletin of experimental biology and medicine |
22303064 | 20110301 | Microwave-assisted Heterocyclic Dicarboxylic Acids as Potential Antifungal and Antibacterial Drugs | Indian journal of pharmaceutical sciences |
19890877 | 20100430 | Electronic structure and reactivity of guanylthiourea: a quantum chemical study | Journal of computational chemistry |
19652326 | 20090801 | Supramolecular motifs in the first structures of organic carboxylate salts of 1-(diaminomethylene)thiourea (HATU) | Acta crystallographica. Section C, Crystal structure communications |
19803369 | 20090701 | [Comparison of the antihypoxic and antioxidant properties of aminothiol and triazinoindole derivatives] | Eksperimental'naia i klinicheskaia farmakologiia |
Complexity: | 102 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 118.03131738 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 118.03131738 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 123 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1.3 |
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