CAS 88891-75-2: pyrimidine-5-carbothioamide

Pyrimidine-5-carbothioic acid amide (PCA) is an organic compound that contains a pyrimidine ring and a carboxylic acid amide group. PCA forms crystalline solids with the molecular formula C4H10N2O4. The x-ray crystal structure of PCA has been determined, revealing the molecule to have a chair conformation with two hydrogen bonds. The molecule can be considered as stabilized by the base formation between the nitrogen atom in the pyrimidine ring and the oxygen atom in the carboxylic acid amide group. PCA has been used as a building block for other molecules, such as enamines, which are useful for computation studies. PCA is also an intermediate in chemical reactions involving nucleophilic substitution reactions and hydrogen abstraction reactions.