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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | C1=CC=C(C(=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-])[N+](=O)[O-] |
|---|---|
| IUPAC Name | 2-nitro-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]benzamide |
| InChIKey | KZCAAZBCSFMEHB-UHFFFAOYSA-N |
| INCHI | 1S/C16H12Cl3N5O5S/c17-16(18,19)14(21-13(25)11-6-1-2-7-12(11)24(28)29)22-15(30)20-9-4-3-5-10(8-9)23(26)27/h1-8,14H,(H,21,25)(H2,20,22,30) |
| Peso molecular | 492.7 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | N-phenylthioureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylthioureas |
| Alternative Parents | Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Thioureas Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl chlorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-phenylthiourea - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Thiourea - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group. |
| External Descriptors | Not available |
| Peso molecular | 492.700 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 490.962 Da |
| Monoisotopic Mass | 490.962 Da |
| Topological Polar Surface Area | 177.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 669.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-nitro-N-(2,2,2-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide , CAS No.294657-63-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)