≥98%,≥99%(ee) 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 | C1CCC(C(C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CC4=C(C5=CC=CC=C5C=C4)C6=C(C3)C=CC7=CC=CC=C76 |
|---|---|
| IUPAC Name | 1-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea |
| InChIKey | NBHCLYDPDKSHJN-ROJLCIKYSA-N |
| INCHI | 1S/C37H31F6N3S/c38-36(39,40)26-17-27(37(41,42)43)19-28(18-26)44-35(47)45-31-11-5-6-12-32(31)46-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-46)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32H,5-6,11-12,20-21H2,(H2,44,45,47)/t31-,32-/m1/s1 |
| Isomeric SMILES | C1CC[C@H]([C@@H](C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CC4=C(C5=CC=CC=C5C=C4)C6=C(C3)C=CC7=CC=CC=C76 |
| PubChem CID | 101478019 |
| Molecular Weight | 663.7 |
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 | Organoheterocyclic compounds |
| Class | Benzazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazepines |
| Alternative Parents | Trifluoromethylbenzenes Naphthalenes N-phenylthioureas Cyclohexylamines Azepines Aralkylamines Trialkylamines Thioureas Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazepine - Trifluoromethylbenzene - N-phenylthiourea - Naphthalene - Azepine - Aralkylamine - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
| External Descriptors | Not available |
| Molecular Weight | 663.700 g/mol |
|---|---|
| XLogP3 | 9.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Exact Mass | 663.214 Da |
| Monoisotopic Mass | 663.214 Da |
| Topological Polar Surface Area | 59.400 Ų |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 1020.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
![N-[3,5-Bis(trifluoromethyl)phenyl]-N''-[(1R,2R)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1'',2''-e]azepin-4-yl]cyclohexyl]thiourea - ≥98%,≥99%(ee) CAS No(1040235-96-8) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/N/2/N281664.png)