methyl 2-[[4-(1-adamantylcarbonylamino)piperidin-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 2-[[4-(1-adamantylcarbonylamino)piperidin-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[4-(adamantane-1-carbonylamino)piperidine-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[[1-adamantyl(oxo)methyl]amino]-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(adamantane-1-carbonylamino)piperidine-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(adamantane-1-carbonylamino)piperidine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C25H33N3O3S MolecularWeight: 455.61282

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)N2CCC(CC2)NC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)N2CCC(CC2)NC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H33N3O3S/c1-31-22(29)20-4-2-3-5-21(20)27-24(32)28-8-6-19(7-9-28)26-23(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h2-5,16-19H,6-15H2,1H3,(H,26,30)(H,27,32)