N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide

Systemtic Name: N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[[[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]thiocarbamoyl]-4-morpholino-3-nitro-benzamide Formula: C16H19N7O4S2 MolecularWeight: 437.49656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])SC

Isomeric SMILES

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])SC

InChI

InChI=1S/C16H19N7O4S2/c1-10-18-19-16(29-2)22(10)20-15(28)17-14(24)11-3-4-12(13(9-11)23(25)26)21-5-7-27-8-6-21/h3-4,9H,5-8H2,1-2H3,(H2,17,20,24,28)