ethyl 4-[2-(1-adamantyl)ethanoylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[2-(1-adamantyl)ethanoylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[[2-(1-adamantyl)acetyl]carbamothioylamino]benzoate CAS Name: 4-[[[[2-(1-adamantyl)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(1-adamantyl)acetyl]carbamothioylamino]benzoate Traditional Name: 4-[[2-(1-adamantyl)acetyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C22H28N2O3S MolecularWeight: 400.53432

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H28N2O3S/c1-2-27-20(26)17-3-5-18(6-4-17)23-21(28)24-19(25)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H2,23,24,25,28)