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

Name: 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
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CAS No. 1040235-96-8
Cat. No. CS-0092781
Purity≥97%
MDL No.None

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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|CS-0092781

Structure of 1040235-96-8

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Description

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 features a sterically defined thiourea core flanked by electron-deficient aryl and polycyclic heteroaryl groups. This structure enables strong hydrogen-bonding interactions in supramolecular systems and exhibits enhanced stability under ambient conditions.

Application

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 serves as a structurally complex, bench-stable thiourea derivative enabling selective hydrogen bonding interactions in medicinal chemistry scaffolds. Its trifluoromethyl aryl and rigid polycyclic cyclohexyl substituents confer enhanced metabolic stability and defined conformational control, facilitating targeted binding in protein-ligand studies. The molecule exhibits robust functional group tolerance and is well-suited for iterative synthesis workflows requiring precise spatial orientation.

General Information

CAS No. 1040235-96-8
Cat. No. CS-0092781
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=C(C5=C3C=CC6=CC=CC=C65)C7=C(C=C4)C=CC=C7

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-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea

CAS No. 1040235-96-8

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