N-(2-morpholin-4-ylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(2-morpholin-4-ylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2-morpholinophenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-[2-(4-morpholinyl)phenyl]-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2-morpholin-4-ylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(2-morpholinophenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C22H27F3N5OS+ MolecularWeight: 466.54289

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=CC=C2N3CCOCC3)C4=[NH+]C=C(C=C4)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=CC=C2N3CCOCC3)C4=[NH+]C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H26F3N5OS/c23-22(24,25)17-6-7-20(26-16-17)29-8-3-9-30(11-10-29)21(32)27-18-4-1-2-5-19(18)28-12-14-31-15-13-28/h1-2,4-7,16H,3,8-15H2,(H,27,32)/p+1