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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3,5-dimethoxy-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxy-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3,5-dimethoxybenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3,5-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=CC(=CC(=C2)OC)OC)SCC3=CC=CC=C3

Isomeric SMILES

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

InChI

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