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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-(1-adamantyl)ethanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-(1-adamantyl)acetate CAS Name: 2-(1-adamantyl)acetic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(1-adamantyl)acetate Traditional Name: 2-(1-adamantyl)acetic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C23H28N2O3S MolecularWeight: 412.54502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)C3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)C3)C)SC#N

InChI

InChI=1S/C23H28N2O3S/c1-14-3-19(29-13-24)4-15(2)22(14)25-20(26)12-28-21(27)11-23-8-16-5-17(9-23)7-18(6-16)10-23/h3-4,16-18H,5-12H2,1-2H3,(H,25,26)