for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)NC(=S)NC3=O |
|---|---|
| IUPAC Name | 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| InChIKey | CVKZWFIPOAILBO-UHFFFAOYSA-N |
| INCHI | 1S/C15H9N3O5S/c19-13-11(14(20)17-15(24)16-13)7-10-4-5-12(23-10)8-2-1-3-9(6-8)18(21)22/h1-7H,(H2,16,17,19,20,24) |
| Molecular Weight | 343.3 |
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 | Pyrimidones |
| Direct Parent | Thiobarbituric acid derivatives |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Diazinanes Furans Heteroaromatic compounds Thioureas Organic oxoazanium compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids and derivatives Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Thiobarbiturate - Nitroaromatic compound - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Furan - Heteroaromatic compound - C-nitro compound - Thiourea - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 343.300 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 343.026 Da |
| Monoisotopic Mass | 343.026 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 593.000 |
| 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 |
