≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
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 | COC1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)C#N |
|---|---|
| IUPAC Name | 6-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile |
| InChIKey | PXEWDUZAXRERFW-UHFFFAOYSA-N |
| INCHI | 1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5H,1H3,(H2,14,15,16,18) |
| Molecular Weight | 259.29 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Phenylpyrimidines |
| Alternative Parents | Anisoles Methoxybenzenes Phenoxy compounds Pyrimidinethiones 2-Thiopyrimidines Alkyl aryl ethers Pyrimidones Hydropyrimidines Heteroaromatic compounds Vinylogous amides Lactams Thioureas Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4-phenylpyrimidine - 5-phenylpyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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 | 259.290 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 259.042 Da |
| Monoisotopic Mass | 259.042 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 455.000 |
| 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 |
