S-[[6-azanyl-4-(4-chlorophenyl)-3,5-dicyano-pyridin-2-yl]methyl] adamantane-1-carbothioate

Systemtic Name: S-[[6-azanyl-4-(4-chlorophenyl)-3,5-dicyano-pyridin-2-yl]methyl] adamantane-1-carbothioate Openeye Name: S-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridyl]methyl] adamantane-1-carbothioate CAS Name: 1-adamantanecarbothioic acid S-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]methyl] ester IUPAC Name: S-[[6-amino-4-(4-chlorophenyl)-3,5-dicyanopyridin-2-yl]methyl] adamantane-1-carbothioate Traditional Name: adamantane-1-carbothioic acid S-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridyl]methyl] ester Formula: C25H23ClN4OS MolecularWeight: 462.99432

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)SCC4=NC(=C(C(=C4C#N)C5=CC=C(C=C5)Cl)C#N)N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)SCC4=NC(=C(C(=C4C#N)C5=CC=C(C=C5)Cl)C#N)N

InChI

InChI=1S/C25H23ClN4OS/c26-18-3-1-17(2-4-18)22-19(11-27)21(30-23(29)20(22)12-28)13-32-24(31)25-8-14-5-15(9-25)7-16(6-14)10-25/h1-4,14-16H,5-10,13H2,(H2,29,30)