| Canonical Smiles | CC1=CNC(=O)NC1=S |
|---|---|
| IUPAC Name | 5-methyl-4-sulfanylidene-1H-pyrimidin-2-one |
| InChIKey | GSPMCUUYNASDHM-UHFFFAOYSA-N |
| INCHI | 1S/C5H6N2OS/c1-3-2-6-5(8)7-4(3)9/h2H,1H3,(H2,6,7,8,9) |
| Isomeric SMILES | CC1=CNC(=O)NC1=S |
| PubChem CID | 5324560 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidones |
| Alternative Parents | Pyrimidinethiones Hydropyrimidines Thiolactams Heteroaromatic compounds Ureas Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidone - Pyrimidinethione - Hydropyrimidine - Heteroaromatic compound - Thiolactam - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 142.180 g/mol |
|---|---|
| XLogP3 | 0.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 142.02 Da |
| Monoisotopic Mass | 142.02 Da |
| Topological Polar Surface Area | 73.200 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 197.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
