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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3-methyl-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-methyl-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-methylbenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-methylbenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3-methyl-benzamide Formula: C20H21N5OS2 MolecularWeight: 411.54364

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N5OS2/c1-3-17-22-23-20(28-13-15-9-5-4-6-10-15)25(17)24-19(27)21-18(26)16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3,(H2,21,24,26,27)