ethyl 4-[5-(phenylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate

Systemtic Name: ethyl 4-[5-(phenylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate Openeye Name: ethyl 4-(5-benzyl-2-thioxo-1,3,5-triazinan-5-ium-1-yl)benzoate CAS Name: 4-[5-(phenylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(5-benzyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)benzoate Traditional Name: 4-(5-benzyl-2-thioxo-1,3,5-triazinan-5-ium-1-yl)benzoic acid ethyl ester Formula: C19H22N3O2S+ MolecularWeight: 356.46188

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N2C[NH+](CNC2=S)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N2C[NH+](CNC2=S)CC3=CC=CC=C3

InChI

InChI=1S/C19H21N3O2S/c1-2-24-18(23)16-8-10-17(11-9-16)22-14-21(13-20-19(22)25)12-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,20,25)/p+1