ethyl 4-[[1-[(4-bromophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-[(4-bromophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[1-[(4-bromophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]carbamothioylamino]benzoate CAS Name: 4-[[[[1-[(4-bromophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]benzoate Traditional Name: 4-[[1-(4-bromobenzyl)-3,5-dimethyl-pyrazol-4-yl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C22H23BrN4O2S MolecularWeight: 487.41262

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(N(N=C2C)CC3=CC=C(C=C3)Br)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(N(N=C2C)CC3=CC=C(C=C3)Br)C

InChI

InChI=1S/C22H23BrN4O2S/c1-4-29-21(28)17-7-11-19(12-8-17)24-22(30)25-20-14(2)26-27(15(20)3)13-16-5-9-18(23)10-6-16/h5-12H,4,13H2,1-3H3,(H2,24,25,30)