N-[[2-(4-butylphenyl)-6-chloranyl-benzotriazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide

Systemtic Name: N-[[2-(4-butylphenyl)-6-chloranyl-benzotriazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide Openeye Name: N-[[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]carbamothioyl]-2-morpholino-5-nitro-benzamide CAS Name: N-[[[2-(4-butylphenyl)-6-chloro-5-benzotriazolyl]amino]-sulfanylidenemethyl]-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name: N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide Traditional Name: N-[[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]thiocarbamoyl]-2-morpholino-5-nitro-benzamide Formula: C28H28ClN7O4S MolecularWeight: 594.08442

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)Cl)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCOCC5

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)Cl)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCOCC5

InChI

InChI=1S/C28H28ClN7O4S/c1-2-3-4-18-5-7-19(8-6-18)35-32-24-16-22(29)23(17-25(24)33-35)30-28(41)31-27(37)21-15-20(36(38)39)9-10-26(21)34-11-13-40-14-12-34/h5-10,15-17H,2-4,11-14H2,1H3,(H2,30,31,37,41)