4-(2-Carbamoyl-2-cyano-thioacetylamino)-benzoic acid t-butyl ester
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Basic information
- Standard SMILES
CC(C)(C)OC(=O)c1ccc(NC(=S)C(C#N)C(N)=O)cc1- InChIKey
SPKXMFYLVYWIAW-UHFFFAOYSA-N- Molecular formula
- C15H17N3O3S
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09906259
Names & identifiers
- Preferred name
- 4-(2-Carbamoyl-2-cyano-thioacetylamino)-benzoic acid t-butyl ester
- IUPAC
- tert-butyl 4-[(3-amino-2-cyano-3-oxopropanethioyl)amino]benzoate
Names & synonyms
SCHEMBL3526979SPKXMFYLVYWIAW-UHFFFAOYSA-N4-(2-carbamoyl-2-cyano-thioacetylamino)-benzoic acid t-butyl ester
Database identifiers
- PubChem CID
- 59797649
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 496
Related reactions
3 records
Compound notes
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