Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC |
|---|---|
| IUPAC Name | N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide |
| InChIKey | ZXGIBSBJQLLUEE-UHFFFAOYSA-N |
| INCHI | 1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34) |
| Isomeric SMILES | CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC |
| PubChem CID | 11554659 |
| Molecular Weight | 473.54 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylthioureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acyl-phenylthioureas |
| Alternative Parents | Diarylethers Quinolines and derivatives o-Toluamides Benzoic acids and derivatives Anisoles Phenoxy compounds Benzoyl derivatives Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-acyl-phenylthiourea - Diaryl ether - Quinoline - Benzoic acid or derivatives - O-toluamide - Toluamide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Alkyl aryl ether - Toluene - Pyridine - Heteroaromatic compound - Thiourea - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | 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 |
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| Molecular Weight | 473.500 g/mol |
|---|---|
| XLogP3 | 5.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 473.141 Da |
| Monoisotopic Mass | 473.141 Da |
| Topological Polar Surface Area | 114.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 687.000 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →