[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] adamantane-1-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] adamantane-1-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C22H26N2O3S MolecularWeight: 398.51844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C23CC4CC(C2)CC(C4)C3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C23CC4CC(C2)CC(C4)C3)C)SC#N

InChI

InChI=1S/C22H26N2O3S/c1-13-3-18(28-12-23)4-14(2)20(13)24-19(25)11-27-21(26)22-8-15-5-16(9-22)7-17(6-15)10-22/h3-4,15-17H,5-11H2,1-2H3,(H,24,25)