S-[[6-(1-adamantyl)-3-cyano-pyridin-2-yl]methyl] 3,5-dimethylpyrazole-1-carbothioate

Systemtic Name: S-[[6-(1-adamantyl)-3-cyano-pyridin-2-yl]methyl] 3,5-dimethylpyrazole-1-carbothioate Openeye Name: S-[[6-(1-adamantyl)-3-cyano-2-pyridyl]methyl] 3,5-dimethylpyrazole-1-carbothioate CAS Name: 3,5-dimethyl-1-pyrazolecarbothioic acid S-[[6-(1-adamantyl)-3-cyano-2-pyridinyl]methyl] ester IUPAC Name: S-[[6-(1-adamantyl)-3-cyanopyridin-2-yl]methyl] 3,5-dimethylpyrazole-1-carbothioate Traditional Name: 3,5-dimethylpyrazole-1-carbothioic acid S-[[6-(1-adamantyl)-3-cyano-2-pyridyl]methyl] ester Formula: C23H26N4OS MolecularWeight: 406.54374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C(=O)SCC2=C(C=CC(=N2)C34CC5CC(C3)CC(C5)C4)C#N)C

Isomeric SMILES

CC1=CC(=NN1C(=O)SCC2=C(C=CC(=N2)C34CC5CC(C3)CC(C5)C4)C#N)C

InChI

InChI=1S/C23H26N4OS/c1-14-5-15(2)27(26-14)22(28)29-13-20-19(12-24)3-4-21(25-20)23-9-16-6-17(10-23)8-18(7-16)11-23/h3-5,16-18H,6-11,13H2,1-2H3