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

Systemtic Name: N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: 3-nitro-N-[[4-(1-oxobutylamino)anilino]-sulfanylidenemethyl]-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(4-butyramidophenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C22H25N5O4S MolecularWeight: 455.53

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O4S/c1-2-5-20(28)23-16-7-9-17(10-8-16)24-22(32)25-21(29)15-6-11-18(19(14-15)27(30)31)26-12-3-4-13-26/h6-11,14H,2-5,12-13H2,1H3,(H,23,28)(H2,24,25,29,32)