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CS-W001157 4
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N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea

  • CAS No. 1040245-49-5

  • Cat. No. CS-0028350
  • Purity≥95%
  • MDL No.None

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

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea|CS-0028350

Structure of 1040245-49-5

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General Information

  • CAS No. 1040245-49-5
  • Cat. No. CS-0028350
  • Purity ≥95%
  • 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'-[(1S,2S)-2-[(11bR)-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 scaffolds. This structure enables strong hydrogen bonding interactions and enhanced binding affinity in target-directed molecular design.

Application

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea serves as a versatile building block in medicinal chemistry, enabling the construction of complex heterocyclic scaffolds through its dual functionalization potential. The thiourea moiety facilitates hydrogen bonding and metal coordination, while the sterically defined cyclohexyl and dinaphthazepine frameworks provide rigidity and enhanced binding affinity. Bench-stable and compatible with standard purification methods, it supports scalable synthesis in target-oriented drug discovery workflows.

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H413
Precautionary Statements : P264-P270-P273-P330-P501

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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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