methyl 4-[(1-adamantylcarbonylcarbamothioylamino)methyl]benzoate

Systemtic Name: methyl 4-[(1-adamantylcarbonylcarbamothioylamino)methyl]benzoate Openeye Name: methyl 4-[(adamantane-1-carbonylcarbamothioylamino)methyl]benzoate CAS Name: 4-[[[[[1-adamantyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(adamantane-1-carbonylcarbamothioylamino)methyl]benzoate Traditional Name: 4-[(adamantane-1-carbonylthiocarbamoylamino)methyl]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)CNC(=S)NC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=S)NC(=O)C23CC4CC(C2)CC(C4)C3

InChI

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