methyl 4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]butanoate

Systemtic Name: methyl 4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]butanoate Openeye Name: methyl 4-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]butanoate CAS Name: 4-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]butanoate Traditional Name: 4-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]butyric acid methyl ester Formula: C15H23N4O2S+ MolecularWeight: 323.43372

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)N1CCN(CC1)C2=CC=CC=[NH+]2

Isomeric SMILES

COC(=O)CCCNC(=S)N1CCN(CC1)C2=CC=CC=[NH+]2

InChI

InChI=1S/C15H22N4O2S/c1-21-14(20)6-4-8-17-15(22)19-11-9-18(10-12-19)13-5-2-3-7-16-13/h2-3,5,7H,4,6,8-12H2,1H3,(H,17,22)/p+1