10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
phosphatidylcholine transfer protein inhibitors
| ALogP | 5.788 |
|---|---|
| Contagem HBD | 3 |
| Ligação rotativa | 7 |
| Sorrisos canónicos | C1=CC(=CC(=C1)Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=S)NC(=O)C3=CC=C(C=C3)F |
|---|---|
| IUPAC Name | N-[[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide |
| InChIKey | PLUIJIKIACMFSD-UHFFFAOYSA-N |
| INCHI | 1S/C20H14Cl2FN3O3S2/c21-13-2-1-3-15(10-13)26-31(28,29)16-8-9-17(22)18(11-16)24-20(30)25-19(27)12-4-6-14(23)7-5-12/h1-11,26H,(H2,24,25,27,30) |
| SMILES isoméricas | C1=CC(=CC(=C1)Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=S)NC(=O)C3=CC=C(C=C3)F |
| PubChem CID | 4278569 |
| Peso molecular | 498.38 |
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 | Benzenoids |
| Classe | Benzene and substituted derivatives |
| Subclass | N-phenylthioureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acyl-phenylthioureas |
| Alternative Parents | 4-halobenzoic acids and derivatives Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl fluorides Aryl chlorides Aminosulfonyl compounds Thioureas Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organochlorides Organofluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-acyl-phenylthiourea - Benzenesulfonamide - Sulfanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl halide - Aryl chloride - Aryl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Thiourea - Carboxylic acid derivative - Organosulfur compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Descrição | This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated. |
| External Descriptors | Not available |
| DMSO (mM) Solubilidade máxima | 10 |
|---|---|
| Peso molecular | 498.400 g/mol |
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 496.984 Da |
| Monoisotopic Mass | 496.984 Da |
| Topological Polar Surface Area | 128.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 744.000 |
| 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 |
