2-methyl-3-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 2-methyl-3-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 2-methyl-3-[[3-nitro-4-(1-piperidyl)benzoyl]carbamothioylamino]benzoic acid CAS Name: 2-methyl-3-[[[[[3-nitro-4-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 2-methyl-3-[(3-nitro-4-piperidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=C(C=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C21H22N4O5S/c1-13-15(20(27)28)6-5-7-16(13)22-21(31)23-19(26)14-8-9-17(18(12-14)25(29)30)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11H2,1H3,(H,27,28)(H2,22,23,26,31)