N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea

Name: N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea
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CAS No. 1984862-45-4
Cat. No. CS-0090855
Purity≥97%
MDL No.None

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N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea|CS-0090855

Structure of 1984862-45-4

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Description

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea features a sterically hindered thiourea core flanked by electron-deficient aryl and complex polycyclic substituents. This configuration imparts enhanced binding affinity and metabolic stability, enabling its use in targeted small-molecule screening campaigns requiring high selectivity and solubility under physiological conditions.

Application

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea serves as a structurally complex, bench-stable thiourea derivative enabling targeted functionalization in medicinal chemistry campaigns. Its trifluoromethylated aryl group enhances metabolic stability and lipophilicity, while the fused dinaphthazepine core provides a rigid, three-dimensional scaffold suitable for probing protein-ligand interactions. The thiourea moiety facilitates hydrogen bonding in target engagement and supports purification via crystallization or chromatography. Functions effectively in standard coupling protocols and demonstrates compatibility with diverse reaction conditions.

General Information

CAS No. 1984862-45-4
Cat. No. CS-0090855
Purity ≥97%
MDL No. None
Storage 4°C, protect from light, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃₇H₃₁F₆N₃S
Molecular Weight 663.72
Synonym(s) None
SMILES S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@H](CCCC2)[C@@H]2N(C3)CC4=CC=C5C(C=CC=C5)=[C@]4[C@]6=C3C=CC7=CC=CC=C76

Computational Chemistry Data

TPSA 27.3
LogP 10.311
H_Acceptors 2
H_Donors 2
Rotatable_Bonds 3

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P280-P302+P352

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N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea

CAS No. 1984862-45-4

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