3-phenylpropyl 5-[(4-methyl-3-nitro-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(4-methyl-3-nitro-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(4-methyl-3-nitro-phenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(4-methyl-3-nitroanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(4-methyl-3-nitrophenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-keto-5-[(4-methyl-3-nitro-phenyl)thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)NC(=O)CCCC(=O)OCCCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)NC(=O)CCCC(=O)OCCCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5S/c1-16-12-13-18(15-19(16)25(28)29)23-22(31)24-20(26)10-5-11-21(27)30-14-6-9-17-7-3-2-4-8-17/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H2,23,24,26,31)