3-nitro-N-[[3-(propanoylamino)phenyl]carbamothioyl]-4-pyrrolidin-1-yl-benzamide

Systemtic Name: 3-nitro-N-[[3-(propanoylamino)phenyl]carbamothioyl]-4-pyrrolidin-1-yl-benzamide Openeye Name: 3-nitro-N-[[3-(propanoylamino)phenyl]carbamothioyl]-4-pyrrolidin-1-yl-benzamide CAS Name: 3-nitro-N-[[3-(1-oxopropylamino)anilino]-sulfanylidenemethyl]-4-(1-pyrrolidinyl)benzamide IUPAC Name: 3-nitro-N-[[3-(propanoylamino)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide Traditional Name: 3-nitro-N-[(3-propionamidophenyl)thiocarbamoyl]-4-pyrrolidino-benzamide Formula: C21H23N5O4S MolecularWeight: 441.50342

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O4S/c1-2-19(27)22-15-6-5-7-16(13-15)23-21(31)24-20(28)14-8-9-17(18(12-14)26(29)30)25-10-3-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H,22,27)(H2,23,24,28,31)