ethyl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylcarbamothioylamino]benzoate CAS Name: 4-[[sulfanylidene-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylamino]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylcarbamothioylamino]benzoate Traditional Name: 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylthiocarbamoylamino]benzoic acid ethyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC[NH+]2CCC3=CC=CC=C3C2

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC[NH+]2CCC3=CC=CC=C3C2

InChI

InChI=1S/C21H25N3O2S/c1-2-26-20(25)17-7-9-19(10-8-17)23-21(27)22-12-14-24-13-11-16-5-3-4-6-18(16)15-24/h3-10H,2,11-15H2,1H3,(H2,22,23,27)/p+1