N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-2,6-dimethoxy-benzamide

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-2,6-dimethoxy-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-2,6-dimethoxy-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-2,6-dimethoxybenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-2,6-dimethoxybenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-2,6-dimethoxy-benzamide Formula: C21H23N5O3S2 MolecularWeight: 457.56902

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1NC(=S)NC(=O)C2=C(C=CC=C2OC)OC)SCC3=CC=CC=C3

Isomeric SMILES

CCC1=NN=C(N1NC(=S)NC(=O)C2=C(C=CC=C2OC)OC)SCC3=CC=CC=C3

InChI

InChI=1S/C21H23N5O3S2/c1-4-17-23-24-21(31-13-14-9-6-5-7-10-14)26(17)25-20(30)22-19(27)18-15(28-2)11-8-12-16(18)29-3/h5-12H,4,13H2,1-3H3,(H2,22,25,27,30)