methyl (3S)-2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl (3S)-2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3S)-2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[[2-(4-morpholin-4-iumyl)ethylamino]-sulfanylidenemethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-(2-morpholin-4-ium-4-ylethylthiocarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C18H26N3O3S+ MolecularWeight: 364.48234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1C(=S)NCC[NH+]3CCOCC3

Isomeric SMILES

COC(=O)[C@@H]1CC2=CC=CC=C2CN1C(=S)NCC[NH+]3CCOCC3

InChI

InChI=1S/C18H25N3O3S/c1-23-17(22)16-12-14-4-2-3-5-15(14)13-21(16)18(25)19-6-7-20-8-10-24-11-9-20/h2-5,16H,6-13H2,1H3,(H,19,25)/p+1/t16-/m0/s1