| CAS Number | 74886-59-2 |
| Catalog Number | AG00G50B(AGN-PC-0U6AUQ) |
| Chemical Name | N-Cyano-3-(cyanoamino)-N'-methyl-7,8-dithia-2,4,11-triazadodec-2-en-12-imidamide (Cimetidine Impurity) |
| IUPAC Name | 1-cyano-3-[2-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethyldisulfanyl]ethyl]-2-methylguanidine |
| InChI | InChI=1S/C10H18N8S2/c1-13-9(17-7-11)15-3-5-19-20-6-4-16-10(14-2)18-8-12/h3-6H2,1-2H3,(H2,13,15,17)(H2,14,16,18) |
| InChI Key | TVTGYLDJRZJUDE-UHFFFAOYSA-N |
| MDL Number | MFCD18433412 |
| Molecular Formula | C10H18N8S2 |
| Molecular Weight | 314.4335 |
| SMILES | CNC(=NC#N)NCCSSCCNC(=NC#N)NC |
| Synonyms | 74886-59-2,
Cimetidine EP Impurity H,
1,1'-(Disulphanediyldiethylene)bis(2-cyano-3-methylguanidine),
2-cyano-1-[2-[2-[(N'-cyano-N-methylcarbamimidoyl)amino]ethyldisulfanyl]ethyl]-3-methylguanidine,
SKF-82964,
CS-O-07621,
|
| Complexity | 376 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.43g/mol |
| Monoisotopic Mass | 314.11g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 171A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number