(2S)-2-isoquinolin-2-ium-2-yl-N-methyl-3-oxidanylidene-butanethioamide

Systemtic Name: (2S)-2-isoquinolin-2-ium-2-yl-N-methyl-3-oxidanylidene-butanethioamide Openeye Name: (2S)-2-isoquinolin-2-ium-2-yl-N-methyl-3-oxo-butanethioamide CAS Name: (2S)-2-(2-isoquinolin-2-iumyl)-N-methyl-3-oxobutanethioamide IUPAC Name: (2S)-2-isoquinolin-2-ium-2-yl-N-methyl-3-oxobutanethioamide Traditional Name: (2S)-2-isoquinolin-2-ium-2-yl-3-keto-N-methyl-thiobutyramide Formula: C14H15N2OS+ MolecularWeight: 259.3467

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=S)NC)[N+]1=CC2=CC=CC=C2C=C1

Isomeric SMILES

CC(=O)[C@@H](C(=S)NC)[N+]1=CC2=CC=CC=C2C=C1

InChI

InChI=1S/C14H14N2OS/c1-10(17)13(14(18)15-2)16-8-7-11-5-3-4-6-12(11)9-16/h3-9,13H,1-2H3/p+1/t13-/m0/s1