2-diethylaminoethyl 4-[(3E)-3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoate

Systemtic Name: 2-diethylaminoethyl 4-[(3E)-3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoate Openeye Name: 2-diethylaminoethyl 4-[(1E)-1-(phenylcarbamothioylimino)isoindolin-2-yl]benzoate CAS Name: 4-[(3E)-3-[anilino(sulfanylidene)methyl]imino-1H-isoindol-2-yl]benzoic acid 2-diethylaminoethyl ester IUPAC Name: 2-diethylaminoethyl 4-[(3E)-3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoate Traditional Name: 4-[(1E)-1-(phenylthiocarbamoylimino)isoindolin-2-yl]benzoic acid 2-diethylaminoethyl ester Formula: C28H30N4O2S MolecularWeight: 486.6284

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=NC(=S)NC4=CC=CC=C4

Isomeric SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N\2CC3=CC=CC=C3/C2=N\C(=S)NC4=CC=CC=C4

InChI

InChI=1S/C28H30N4O2S/c1-3-31(4-2)18-19-34-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(35)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,35)/b30-26+