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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3,4-dimethyl-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethyl-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3,4-dimethylbenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethylbenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3,4-dimethyl-benzamide Formula: C21H23N5OS2 MolecularWeight: 425.57022

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5OS2/c1-4-18-23-24-21(29-13-16-8-6-5-7-9-16)26(18)25-20(28)22-19(27)17-11-10-14(2)15(3)12-17/h5-12H,4,13H2,1-3H3,(H2,22,25,27,28)