| CAS Number | 217313-80-9 |
| Catalog Number | AG019SHE(AGN-PC-0QYAJ4) |
| Chemical Name | Tert-butyl N-[(4-carbamothioylphenyl)methyl]carbamate |
| IUPAC Name | tert-butyl N-[(4-carbamothioylphenyl)methyl]carbamate |
| InChI | InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-8-9-4-6-10(7-5-9)11(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H,15,16) |
| InChI Key | GIQIIACUQBSLKE-UHFFFAOYSA-N |
| MDL Number | MFCD18003870 |
| Molecular Formula | C13H18N2O2S |
| Molecular Weight | 266.3592 |
| SMILES | CC(OC(NCC1=CC=C(C(N)=S)C=C1)=O)(C)C |
| Synonyms | Tert-butyl N-[(4-carbamothioylphenyl)methyl]carbamate,
217313-80-9,
SCHEMBL8221015,
ZINC38978868,
AKOS011961193,
CID10515911,
|
| Complexity | 305 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 266.109g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 266.359g/mol |
| Monoisotopic Mass | 266.109g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 96.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number