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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3-methoxy-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-methoxy-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-methoxybenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-methoxybenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3-methoxy-benzamide Formula: C20H21N5O2S2 MolecularWeight: 427.54304

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N5O2S2/c1-3-17-22-23-20(29-13-14-8-5-4-6-9-14)25(17)24-19(28)21-18(26)15-10-7-11-16(12-15)27-2/h4-12H,3,13H2,1-2H3,(H2,21,24,26,28)