dimethyl 5-(1-adamantylmethylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 5-(1-adamantylmethylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: dimethyl 5-(1-adamantylmethylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[(1-adamantylmethylamino)-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-(1-adamantylmethylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-(1-adamantylmethylthiocarbamoylamino)-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C21H28N2O4S2 MolecularWeight: 436.58802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)NCC23CC4CC(C2)CC(C4)C3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)NCC23CC4CC(C2)CC(C4)C3)C(=O)OC

InChI

InChI=1S/C21H28N2O4S2/c1-11-15(18(24)26-2)17(29-16(11)19(25)27-3)23-20(28)22-10-21-7-12-4-13(8-21)6-14(5-12)9-21/h12-14H,4-10H2,1-3H3,(H2,22,23,28)