dimethyl 5-[(4-cyclohexylpiperazin-1-yl)carbothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(4-cyclohexylpiperazin-1-yl)carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate CAS Name: 5-[[(4-cyclohexyl-1-piperazinyl)-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate Traditional Name: 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H29N3O4S MolecularWeight: 419.53766

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)C3CCCCC3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)C3CCCCC3)C(=O)OC

InChI

InChI=1S/C21H29N3O4S/c1-27-19(25)15-12-16(20(26)28-2)14-17(13-15)22-21(29)24-10-8-23(9-11-24)18-6-4-3-5-7-18/h12-14,18H,3-11H2,1-2H3,(H,22,29)