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

Systemtic Name: N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-benzamide CAS Name: N-[[[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3-nitro-benzamide Formula: C18H16N6O3S2 MolecularWeight: 428.48804

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC=CC=C3

Isomeric SMILES

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC=CC=C3

InChI

InChI=1S/C18H16N6O3S2/c1-12-20-21-18(29-11-13-6-3-2-4-7-13)23(12)22-17(28)19-16(25)14-8-5-9-15(10-14)24(26)27/h2-10H,11H2,1H3,(H2,19,22,25,28)