methyl 4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]benzoate

Systemtic Name: methyl 4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]benzoate Openeye Name: methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzoate Traditional Name: 4-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C17H19N5O2S MolecularWeight: 357.43006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19N5O2S/c1-24-15(23)13-3-5-14(6-4-13)20-17(25)22-11-9-21(10-12-22)16-18-7-2-8-19-16/h2-8H,9-12H2,1H3,(H,20,25)