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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5S/c1-30-20(27)15-7-3-4-8-16(15)22-21(31)23-19(26)14-9-10-17(18(13-14)25(28)29)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,26,31)