methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-ethyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-ethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-ethyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)ethylamino]-sulfanylidenemethyl]amino]-5-ethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)ethylthiocarbamoylamino]-5-ethyl-thiophene-3-carboxylic acid methyl ester Formula: C21H30N2O2S2 MolecularWeight: 406.6051

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=S)NC(C)C23CC4CC(C2)CC(C4)C3)C(=O)OC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=S)NC(C)C23CC4CC(C2)CC(C4)C3)C(=O)OC

InChI

InChI=1S/C21H30N2O2S2/c1-4-16-8-17(19(24)25-3)18(27-16)23-20(26)22-12(2)21-9-13-5-14(10-21)7-15(6-13)11-21/h8,12-15H,4-7,9-11H2,1-3H3,(H2,22,23,26)