N-(2,3-dimethylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(2,3-dimethylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2,3-dimethylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-(2,3-dimethylphenyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2,3-dimethylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(2,3-dimethylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C20H24F3N4S+ MolecularWeight: 409.49157

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F)C

InChI

InChI=1S/C20H23F3N4S/c1-14-5-3-6-17(15(14)2)25-19(28)27-10-4-9-26(11-12-27)18-8-7-16(13-24-18)20(21,22)23/h3,5-8,13H,4,9-12H2,1-2H3,(H,25,28)/p+1