dimethyl 2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate CAS Name: 2-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C19H21N5O4S MolecularWeight: 415.46614

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C19H21N5O4S/c1-27-16(25)13-4-5-14(17(26)28-2)15(12-13)22-19(29)24-10-8-23(9-11-24)18-20-6-3-7-21-18/h3-7,12H,8-11H2,1-2H3,(H,22,29)