methyl 3-[(4-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate

Systemtic Name: methyl 3-[(4-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate Openeye Name: methyl 3-[(4-methyl-3-nitro-benzoyl)carbamothioylamino]-4-morpholino-benzoate CAS Name: 3-[[[[(4-methyl-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-morpholinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(4-methyl-3-nitrobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate Traditional Name: 3-[(4-methyl-3-nitro-benzoyl)thiocarbamoylamino]-4-morpholino-benzoic acid methyl ester Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O6S/c1-13-3-4-14(12-18(13)25(28)29)19(26)23-21(32)22-16-11-15(20(27)30-2)5-6-17(16)24-7-9-31-10-8-24/h3-6,11-12H,7-10H2,1-2H3,(H2,22,23,26,32)