methyl 2-[(2-ethyl-6-methyl-phenyl)carbothioylamino]-3-(4-nitrophenyl)propanoate

Systemtic Name: methyl 2-[(2-ethyl-6-methyl-phenyl)carbothioylamino]-3-(4-nitrophenyl)propanoate Openeye Name: methyl 2-[(2-ethyl-6-methyl-benzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate CAS Name: 2-[[(2-ethyl-6-methylphenyl)-sulfanylidenemethyl]amino]-3-(4-nitrophenyl)propanoic acid methyl ester IUPAC Name: methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate Traditional Name: 2-[(2-ethyl-6-methyl-thiobenzoyl)amino]-3-(4-nitrophenyl)propionic acid methyl ester Formula: C20H22N2O4S MolecularWeight: 386.46468

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1C(=S)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C

Isomeric SMILES

CCC1=CC=CC(=C1C(=S)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C

InChI

InChI=1S/C20H22N2O4S/c1-4-15-7-5-6-13(2)18(15)19(27)21-17(20(23)26-3)12-14-8-10-16(11-9-14)22(24)25/h5-11,17H,4,12H2,1-3H3,(H,21,27)