N-(3-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide

Systemtic Name: N-(3-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide Openeye Name: N-(m-tolyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide CAS Name: N-(3-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinecarbothioamide IUPAC Name: N-(3-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide Traditional Name: N-(m-tolyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide Formula: C18H20F3N4S+ MolecularWeight: 381.43841

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=S)N2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

CC1=CC(=CC=C1)NC(=S)N2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C18H19F3N4S/c1-13-3-2-4-15(11-13)23-17(26)25-9-7-24(8-10-25)16-6-5-14(12-22-16)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,23,26)/p+1