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

Systemtic Name: methyl 4-[2-(1-adamantyl)ethanoylcarbamothioylamino]benzoate Openeye Name: methyl 4-[[2-(1-adamantyl)acetyl]carbamothioylamino]benzoate CAS Name: 4-[[[[2-(1-adamantyl)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(1-adamantyl)acetyl]carbamothioylamino]benzoate Traditional Name: 4-[[2-(1-adamantyl)acetyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C21H26N2O3S MolecularWeight: 386.50774

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O3S/c1-26-19(25)16-2-4-17(5-3-16)22-20(27)23-18(24)12-21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,13-15H,6-12H2,1H3,(H2,22,23,24,27)