N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide

Systemtic Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[[[2-(4-butylphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]thiocarbamoyl]-4-morpholino-3-nitro-benzamide Formula: C28H29N7O4S MolecularWeight: 559.63936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H29N7O4S/c1-2-3-4-19-5-9-22(10-6-19)34-31-23-11-8-21(18-24(23)32-34)29-28(40)30-27(36)20-7-12-25(26(17-20)35(37)38)33-13-15-39-16-14-33/h5-12,17-18H,2-4,13-16H2,1H3,(H2,29,30,36,40)