N-[[5-chloranyl-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide

Systemtic Name: N-[[5-chloranyl-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide CAS Name: N-[[5-chloro-2-[4-(1-oxopropyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide Traditional Name: N-[[5-chloro-2-(4-propionylpiperazino)phenyl]thiocarbamoyl]-3-nitro-benzamide Formula: C21H22ClN5O4S MolecularWeight: 475.94848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN5O4S/c1-2-19(28)26-10-8-25(9-11-26)18-7-6-15(22)13-17(18)23-21(32)24-20(29)14-4-3-5-16(12-14)27(30)31/h3-7,12-13H,2,8-11H2,1H3,(H2,23,24,29,32)