| CAS Number | 1989671-63-7 |
| Catalog Number | AG01B4TQ |
| Chemical Name | Ethyl 3-benzenethioamido-1,2,4-thiadiazole-5-carboxylate |
| IUPAC Name | ethyl 3-[(2-phenylacetyl)amino]-1,2,4-thiadiazole-5-carboxylate |
| InChI | InChI=1S/C13H13N3O3S/c1-2-19-12(18)11-15-13(16-20-11)14-10(17)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16,17) |
| InChI Key | ZVBZAWUKVZCHJD-UHFFFAOYSA-N |
| MDL Number | MFCD30342757 |
| Molecular Formula | C12H11N3O2S2 |
| Molecular Weight | 293.3646 |
| SMILES | CCOC(C1SN=C(NC(C2=CC=CC=C2)=S)N=1)=O |
| Synonyms | ethyl 3-benzenethioamido-1,2,4-thiadiazole-5-carboxylate,
1989671-63-7,
|
| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.067762g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.33g/mol |
| Monoisotopic Mass | 291.067762g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 109Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number