ethyl 4-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]benzoate CAS Name: 4-[[sulfanylidene-[4-[(1,3,5-trimethyl-4-pyrazolyl)methyl]-1-piperazinyl]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[(1,3,5-trimethylpyrazol-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:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)CC3=C(N(N=C3C)C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)CC3=C(N(N=C3C)C)C

InChI

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