ethyl 4-[[4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazin-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(1-ethyl-5-methyl-4-pyrazolyl)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C21H29N5O2S MolecularWeight: 415.55226

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C=N1)CN2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OCC)C

Isomeric SMILES

CCN1C(=C(C=N1)CN2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OCC)C

InChI

InChI=1S/C21H29N5O2S/c1-4-26-16(3)18(14-22-26)15-24-10-12-25(13-11-24)21(29)23-19-8-6-17(7-9-19)20(27)28-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)