N-[[4-(4-butanoylpiperazin-1-yl)-3-chloranyl-phenyl]carbamothioyl]-2-nitro-benzamide

Systemtic Name: N-[[4-(4-butanoylpiperazin-1-yl)-3-chloranyl-phenyl]carbamothioyl]-2-nitro-benzamide Openeye Name: N-[[4-(4-butanoylpiperazin-1-yl)-3-chloro-phenyl]carbamothioyl]-2-nitro-benzamide CAS Name: N-[[3-chloro-4-[4-(1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-2-nitrobenzamide IUPAC Name: N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-nitrobenzamide Traditional Name: N-[[4-(4-butyrylpiperazino)-3-chloro-phenyl]thiocarbamoyl]-2-nitro-benzamide Formula: C22H24ClN5O4S MolecularWeight: 489.97506

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3[N+](=O)[O-])Cl

Isomeric SMILES

CCCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3[N+](=O)[O-])Cl

InChI

InChI=1S/C22H24ClN5O4S/c1-2-5-20(29)27-12-10-26(11-13-27)19-9-8-15(14-17(19)23)24-22(33)25-21(30)16-6-3-4-7-18(16)28(31)32/h3-4,6-9,14H,2,5,10-13H2,1H3,(H2,24,25,30,33)