| CAS Number | 1781864-38-7 |
| Catalog Number | AG01FCT2(AGN-PC-3H49NH) |
| Chemical Name | 5-Phenylpyrazine-2,3-bis(carbothioamide) |
| IUPAC Name | 5-phenylpyrazine-2,3-dicarbothioamide |
| InChI | InChI=1S/C12H10N4S2/c13-11(17)9-10(12(14)18)16-8(6-15-9)7-4-2-1-3-5-7/h1-6H,(H2,13,17)(H2,14,18) |
| InChI Key | BVMHFEHRPLMZFI-UHFFFAOYSA-N |
| MDL Number | MFCD27978260 |
| Molecular Formula | C12H10N4S2 |
| Molecular Weight | 274.3646 |
| SMILES | NC(=S)c1nc(cnc1C(=S)N)c1ccccc1 |
| Synonyms | 5-Phenylpyrazine-2,3-dithiocarboxamide,
1781864-38-7,
ZINC98042882,
5-Phenylpyrazine-2,3-dithiocarboxamide, AldrichCPR,
|
| Complexity | 328 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.36g/mol |
| Monoisotopic Mass | 274.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 142A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number