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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=C(C(=O)NC(=S)N1)CO |
|---|---|
| IUPAC Name | 5-(hydroxymethyl)-2-sulfanylidene-1H-pyrimidin-4-one |
| InChIKey | ANMAXDCIDVNRHA-UHFFFAOYSA-N |
| INCHI | 1S/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) |
| Isomeric SMILES | C1=C(C(=O)NC(=S)N1)CO |
| Molecular Weight | 158.18 |
| Reaxy-Rn | 47171513 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47171513&ln= |
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 2-Thiopyrimidines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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 | 158.180 g/mol |
|---|---|
| XLogP3 | -1.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 158.015 Da |
| Monoisotopic Mass | 158.015 Da |
| Topological Polar Surface Area | 93.500 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 212.000 |
| 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 |
