methyl 4-methyl-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-methyl-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate Openeye Name: methyl 4-methyl-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate CAS Name: 4-methyl-3-[[[3-(4-morpholin-4-iumyl)propylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-methyl-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate Traditional Name: 4-methyl-3-(3-morpholin-4-ium-4-ylpropylthiocarbamoylamino)benzoic acid methyl ester Formula: C17H26N3O3S+ MolecularWeight: 352.47164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=S)NCCC[NH+]2CCOCC2

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=S)NCCC[NH+]2CCOCC2

InChI

InChI=1S/C17H25N3O3S/c1-13-4-5-14(16(21)22-2)12-15(13)19-17(24)18-6-3-7-20-8-10-23-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,24)/p+1