ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(4,6-dimethyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C21H22N4O2S2 MolecularWeight: 426.55498

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=NC(=CC(=N3)C)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=NC(=CC(=N3)C)C

InChI

InChI=1S/C21H22N4O2S2/c1-4-27-19(26)17-12-16(11-15-8-6-5-7-9-15)29-18(17)24-21(28)25-20-22-13(2)10-14(3)23-20/h5-10,12H,4,11H2,1-3H3,(H2,22,23,24,25,28)