2-diethylaminoethyl 4-(1-adamantylcarbonylcarbamothioylamino)benzoate

Systemtic Name: 2-diethylaminoethyl 4-(1-adamantylcarbonylcarbamothioylamino)benzoate Openeye Name: 2-diethylaminoethyl 4-(adamantane-1-carbonylcarbamothioylamino)benzoate CAS Name: 4-[[[[1-adamantyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid 2-diethylaminoethyl ester IUPAC Name: 2-diethylaminoethyl 4-(adamantane-1-carbonylcarbamothioylamino)benzoate Traditional Name: 4-(adamantane-1-carbonylthiocarbamoylamino)benzoic acid 2-diethylaminoethyl ester Formula: C25H35N3O3S MolecularWeight: 457.6287

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C25H35N3O3S/c1-3-28(4-2)9-10-31-22(29)20-5-7-21(8-6-20)26-24(32)27-23(30)25-14-17-11-18(15-25)13-19(12-17)16-25/h5-8,17-19H,3-4,9-16H2,1-2H3,(H2,26,27,30,32)