methyl 2-(2-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-(2-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-(2-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[(2-adamantylamino)-sulfanylidenemethyl]amino]-5-[dimethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(2-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate Traditional Name: 2-(2-adamantylthiocarbamoylamino)-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid methyl ester Formula: C21H29N3O3S2 MolecularWeight: 435.60326

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2C3CC4CC(C3)CC2C4)C(=O)N(C)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2C3CC4CC(C3)CC2C4)C(=O)N(C)C

InChI

InChI=1S/C21H29N3O3S2/c1-10-15(20(26)27-4)18(29-17(10)19(25)24(2)3)23-21(28)22-16-13-6-11-5-12(8-13)9-14(16)7-11/h11-14,16H,5-9H2,1-4H3,(H2,22,23,28)