methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[[[1-(1-adamantyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate Traditional Name: 2-[[1-(1-adamantyl)pyrazol-3-yl]thiocarbamoylamino]-5-methyl-thiophene-3-carboxylic acid methyl ester Formula: C21H26N4O2S2 MolecularWeight: 430.58674

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4)C(=O)OC

InChI

InChI=1S/C21H26N4O2S2/c1-12-5-16(19(26)27-2)18(29-12)23-20(28)22-17-3-4-25(24-17)21-9-13-6-14(10-21)8-15(7-13)11-21/h3-5,13-15H,6-11H2,1-2H3,(H2,22,23,24,28)