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.
| Sonrisas canónicas | C1=CC(=CC(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O |
|---|---|
| IUPAC Name | 3-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid |
| InChIKey | GPWHVVCHKQBJTJ-UHFFFAOYSA-N |
| INCHI | 1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)9-3-2-6-12(8-9)24(28)29)23-16(30)21-11-5-1-4-10(7-11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30) |
| Peso molecular | 491.700 |
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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 Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Thioureas Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl chlorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-phenylthiourea - Benzamide - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Thiourea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur 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 | 491.700 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 489.967 Da |
| Monoisotopic Mass | 489.967 Da |
| Topological Polar Surface Area | 168.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 673.000 |
| 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 |
![3-[[Sulfanylidene-[[2,2,2-trichloro-1-[[(3-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid , CAS No.2830008](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)