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

Systemtic Name: N-(4-methoxyphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(4-methoxyphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-(4-methoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(4-methoxyphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(4-methoxyphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C19H22F3N4OS+ MolecularWeight: 411.46439

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

COC1=CC=C(C=C1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H21F3N4OS/c1-27-16-6-4-15(5-7-16)24-18(28)26-10-2-9-25(11-12-26)17-8-3-14(13-23-17)19(20,21)22/h3-8,13H,2,9-12H2,1H3,(H,24,28)/p+1