methyl 2-[[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamothioyl]amino]benzoate

Systemtic Name: methyl 2-[[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamothioyl]amino]benzoate Openeye Name: methyl 2-[[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamothioyl]amino]benzoate CAS Name: 2-[[[(4-fluorophenyl)methyl-[3-(1-imidazolyl)propyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamothioyl]amino]benzoate Traditional Name: 2-[[(4-fluorobenzyl)-(3-imidazol-1-ylpropyl)thiocarbamoyl]amino]benzoic acid methyl ester Formula: C22H23FN4O2S MolecularWeight: 426.507023

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)N(CCCN2C=CN=C2)CC3=CC=C(C=C3)F

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)N(CCCN2C=CN=C2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C22H23FN4O2S/c1-29-21(28)19-5-2-3-6-20(19)25-22(30)27(13-4-12-26-14-11-24-16-26)15-17-7-9-18(23)10-8-17/h2-3,5-11,14,16H,4,12-13,15H2,1H3,(H,25,30)