| CAS Number | 294622-55-2 |
| Catalog Number | AG01AB3F(AGN-PC-0WCO4Q) |
| Chemical Name | tert-Butyl 4-(carbamothioylmethyl)piperazine-1-carboxylate |
| IUPAC Name | tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate |
| InChI | InChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17) |
| InChI Key | PZMRLAGHAAUVBF-UHFFFAOYSA-N |
| MDL Number | MFCD11007745 |
| Molecular Formula | C11H21N3O2S |
| Molecular Weight | 259.3683 |
| SMILES | CC(OC(N1CCN(CC(N)=S)CC1)=O)(C)C |
| Synonyms | 294622-55-2,
tert-butyl 4-(carbamothioylmethyl)piperazine-1-carboxylate,
4-Thiocarbamoylmethyl-piperazine-1-carboxylic acid tert-butyl ester,
SCHEMBL6181765,
SBB081573,
ZINC17112841,
AKOS000276501,
MCULE-3351639507,
L-3338,
F2158-0125,
tert-butyl 4-(2-amino-2-thioxoethyl)piperazinecarboxylate,
tert-butyl 4-thiocarbamoylmethylpiperazine-1-carboxylate,
|
| Complexity | 294 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.368g/mol |
| Monoisotopic Mass | 259.135g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 90.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number