(2E)-2-[2-[(Cyclohexylamino)thioxomethyl]hydrazinylidene]propanoic Acid - CAS 1313191-88-6
Catalog: |
BB068990 |
Product Name: |
(2E)-2-[2-[(Cyclohexylamino)thioxomethyl]hydrazinylidene]propanoic Acid |
CAS: |
1313191-88-6 |
Synonyms: |
(2E)-2-(cyclohexylcarbamothioylhydrazinylidene)propanoic acid; (2E)-2-[2-[(Cyclohexylamino)thioxomethyl]hydrazinylidene]propanoic Acid; (E)-2-(2-(Cyclohexylcarbamothioyl)hydrazono)propanoic acid; (2E)-2-[2-(Cyclohexylcarbamothioyl)hydrazinylidene]propanoic acid |
IUPAC Name: | (2E)-2-(cyclohexylcarbamothioylhydrazinylidene)propanoic acid |
Description: | (2E)-2-[2-[(Cyclohexylamino)thioxomethyl]hydrazinylidene]propanoic Acid, can be used in the synthesis of pharmaceutical and actively biological compounds. |
Molecular Weight: | 243.33 |
Molecular Formula: | C10H17N3O2S |
Canonical SMILES: | CC(=NNC(=S)NC1CCCCC1)C(=O)O |
InChI: | InChI=1S/C10H17N3O2S/c1-7(9(14)15)12-13-10(16)11-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,14,15)(H2,11,13,16)/b12-7+ |
InChI Key: | KTMPHFDIWOLLLB-KPKJPENVSA-N |
Melting Point: | 177-179°C |
Solubility: | DMSO, Methanol |
Appearance: | White Solid |
Storage: | Refrigerator |
References: | Md. Abu., A., et al. Acta Crystallographica, Section E: Structure Reports, 67, 1193 (2011). |
Complexity: | 298 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 243.10414797 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 243.10414797 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 106Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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