4-(2-pyridin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: 4-(2-pyridin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: 4-[2-(4-pyridyl)ethyl]-N-[4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium-1-carbothioamide CAS Name: 4-(2-pyridin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: 4-(2-pyridin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: 4-[2-(4-pyridyl)ethyl]-N-[4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium-1-carbothioamide Formula: C20H24F3N4S+ MolecularWeight: 409.49157

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=S)NC2=CC=C(C=C2)C(F)(F)F)CCC3=CC=NC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C(=S)NC2=CC=C(C=C2)C(F)(F)F)CCC3=CC=NC=C3

InChI

InChI=1S/C20H23F3N4S/c21-20(22,23)17-2-4-18(5-3-17)25-19(28)27-12-1-11-26(14-15-27)13-8-16-6-9-24-10-7-16/h2-7,9-10H,1,8,11-15H2,(H,25,28)/p+1