methyl 2-[4-(pyridin-1-ium-2-ylcarbamothioylamino)phenyl]ethanoate

Systemtic Name: methyl 2-[4-(pyridin-1-ium-2-ylcarbamothioylamino)phenyl]ethanoate Openeye Name: methyl 2-[4-(pyridin-1-ium-2-ylcarbamothioylamino)phenyl]acetate CAS Name: 2-[4-[[(2-pyridin-1-iumylamino)-sulfanylidenemethyl]amino]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-(pyridin-1-ium-2-ylcarbamothioylamino)phenyl]acetate Traditional Name: 2-[4-(pyridin-1-ium-2-ylthiocarbamoylamino)phenyl]acetic acid methyl ester Formula: C15H16N3O2S+ MolecularWeight: 302.37144

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)NC(=S)NC2=CC=CC=[NH+]2

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)NC(=S)NC2=CC=CC=[NH+]2

InChI

InChI=1S/C15H15N3O2S/c1-20-14(19)10-11-5-7-12(8-6-11)17-15(21)18-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H2,16,17,18,21)/p+1