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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 | CCN1C(=O)C2=C(NC1=S)SC3=C2CCCCC3 |
|---|---|
| IUPAC Name | 4-ethyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one |
| InChIKey | LCZHFPBORGBNNM-UHFFFAOYSA-N |
| INCHI | 1S/C13H16N2OS2/c1-2-15-12(16)10-8-6-4-3-5-7-9(8)18-11(10)14-13(15)17/h2-7H2,1H3,(H,14,17) |
| Molecular Weight | 280.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Thiophenes Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - 2-thiopyrimidine - Pyrimidinethione - Pyrimidone - Thiopyrimidine - Pyrimidine - Thiophene - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. 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 | 280.400 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 280.07 Da |
| Monoisotopic Mass | 280.07 Da |
| Topological Polar Surface Area | 92.700 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 374.000 |
| 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 |
