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CS-W001157 4
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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

  • Cat. No. CS-0092781
  • Purity≥97%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

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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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

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.

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

Quality Control

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Computational Chemistry Data

  • TPSA   27.3
  • LogP   10.311
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   3

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