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

Systemtic Name: N-[[3-chloranyl-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide Openeye Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholino-5-nitro-benzamide CAS Name: N-[[3-chloro-4-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide Traditional Name: N-[[3-chloro-4-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]-2-morpholino-5-nitro-benzamide Formula: C27H33ClN6O5S MolecularWeight: 589.10612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4)Cl

Isomeric SMILES

CC(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4)Cl

InChI

InChI=1S/C27H33ClN6O5S/c1-18(2)15-25(35)33-9-7-31(8-10-33)24-5-3-19(16-22(24)28)29-27(40)30-26(36)21-17-20(34(37)38)4-6-23(21)32-11-13-39-14-12-32/h3-6,16-18H,7-15H2,1-2H3,(H2,29,30,36,40)