methyl 3-[(2-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate

Systemtic Name: methyl 3-[(2-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate Openeye Name: methyl 3-[(2-methyl-3-nitro-benzoyl)carbamothioylamino]-4-morpholino-benzoate CAS Name: 3-[[[[(2-methyl-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-morpholinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate Traditional Name: 3-[(2-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=CC=C1[N+](=O)[O-])C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCOCC3

Isomeric SMILES

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

InChI

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