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

  • CAS No. 1040245-49-5

  • Cat. No. CS-0104869
  • Purity≥97%
  • 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-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1’,2’-e]azepin-4-yl]cyclohexyl]thiourea|CS-0104869

Structure of 1040245-49-5

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General Information

  • CAS No. 1040245-49-5
  • Cat. No. CS-0104869
  • 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]2N3CC4=CC=C5C(C=CC=C5)=[C@]4[C@]6=C(C3)C=CC7=CC=CC=C76

Description

N-[3,5-Bis(trifluoromethyl)phenyl]-N’-[(1S,2S)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1’,2’-e]azepin-4-yl]cyclohexyl]thiourea features a sterically hindered thiourea core paired with electron-deficient aryl and polycyclic aromatic moieties, enabling strong hydrogen bonding and enhanced binding affinity in molecular recognition applications.

Application

N-[3,5-Bis(trifluoromethyl)phenyl]-N’-[(1S,2S)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1’,2’-e]azepin-4-yl]cyclohexyl]thiourea serves as a robust scaffold for medicinal chemistry campaigns requiring sterically hindered, electron-deficient aromatic systems. The thiourea moiety enables hydrogen bonding interactions and functions effectively in ligand design for target-directed synthesis. Its stability under standard reaction conditions and compatibility with diverse functional groups facilitate efficient route optimization in drug discovery workflows.

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-H413
Precautionary Statements : P264-P270-P273-P330-P501

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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