≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
| Canonical Smiles | CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(4-nitrophenyl)sulfanylphenyl]urea |
| InChIKey | XFFITGBWVLQNCD-UHFFFAOYSA-N |
| INCHI | 1S/C25H27N3O3S/c1-16(2)22-6-5-7-23(17(3)4)24(22)27-25(29)26-18-8-12-20(13-9-18)32-21-14-10-19(11-15-21)28(30)31/h5-17H,1-4H3,(H2,26,27,29) |
| Isomeric SMILES | CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-] |
| PubChem CID | 9933427 |
| Molecular Weight | 449.57 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | N-phenylureas Cumenes Phenylpropanes Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Ureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organic salts |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diarylthioether - N-phenylurea - Cumene - Nitrobenzene - Phenylpropane - Thiophenol ether - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Urea - Sulfenyl compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C2218542 | Certificate of Analysis | Jan 15, 2025 | V286658 |
| C2218545 | Certificate of Analysis | Jan 15, 2025 | V286658 |
| C2218560 | Certificate of Analysis | Jan 15, 2025 | V286658 |
| C2218596 | Certificate of Analysis | Jan 15, 2025 | V286658 |
| C2218598 | Certificate of Analysis | Jan 15, 2025 | V286658 |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 44.96, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 449.600 g/mol |
| XLogP3 | 6.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 449.177 Da |
| Monoisotopic Mass | 449.177 Da |
| Topological Polar Surface Area | 112.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 592.000 |
| 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 |
