methyl 2-[[4-[2-(dimethylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 2-[[4-[2-(dimethylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[4-[2-(dimethylamino)-2-oxo-ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[2-(dimethylamino)-2-oxoethyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[2-(dimethylamino)-2-keto-ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C17H25N4O3S+ MolecularWeight: 365.4704

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C[NH+]1CCN(CC1)C(=S)NC2=CC=CC=C2C(=O)OC

Isomeric SMILES

CN(C)C(=O)C[NH+]1CCN(CC1)C(=S)NC2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C17H24N4O3S/c1-19(2)15(22)12-20-8-10-21(11-9-20)17(25)18-14-7-5-4-6-13(14)16(23)24-3/h4-7H,8-12H2,1-3H3,(H,18,25)/p+1