2-(3-methylimidazol-3-ium-1-yl)ethyl 3-[methylcarbamothioyl-(phenylmethyl)amino]propanoate

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-[methylcarbamothioyl-(phenylmethyl)amino]propanoate Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-[benzyl(methylcarbamothioyl)amino]propanoate CAS Name: 3-[[methylamino(sulfanylidene)methyl]-(phenylmethyl)amino]propanoic acid 2-(3-methyl-1-imidazol-3-iumyl)ethyl ester IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-[benzyl(methylcarbamothioyl)amino]propanoate Traditional Name: 3-[benzyl(methylthiocarbamoyl)amino]propionic acid 2-(3-methylimidazol-3-ium-1-yl)ethyl ester Formula: C18H25N4O2S+ MolecularWeight: 361.4817

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)N(CCC(=O)OCCN1C=C[N+](=C1)C)CC2=CC=CC=C2

Isomeric SMILES

CNC(=S)N(CCC(=O)OCCN1C=C[N+](=C1)C)CC2=CC=CC=C2

InChI

InChI=1S/C18H24N4O2S/c1-19-18(25)22(14-16-6-4-3-5-7-16)9-8-17(23)24-13-12-21-11-10-20(2)15-21/h3-7,10-11,15H,8-9,12-14H2,1-2H3/p+1