N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: 3,5-dinitro-N-[[4-(5-sec-butyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide CAS Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: 3,5-dinitro-N-[[4-(5-sec-butyl-1,3-benzoxazol-2-yl)phenyl]thiocarbamoyl]benzamide Formula: C25H21N5O6S MolecularWeight: 519.52914

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H21N5O6S/c1-3-14(2)16-6-9-22-21(12-16)27-24(36-22)15-4-7-18(8-5-15)26-25(37)28-23(31)17-10-19(29(32)33)13-20(11-17)30(34)35/h4-14H,3H2,1-2H3,(H2,26,28,31,37)