ethyl 4-[[4-(2-methylimidazol-1-yl)phenyl]methylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-(2-methylimidazol-1-yl)phenyl]methylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[[4-(2-methylimidazol-1-yl)phenyl]methylcarbamothioylamino]benzoate CAS Name: 4-[[[[4-(2-methyl-1-imidazolyl)phenyl]methylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(2-methylimidazol-1-yl)phenyl]methylcarbamothioylamino]benzoate Traditional Name: 4-[[4-(2-methylimidazol-1-yl)benzyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C21H22N4O2S MolecularWeight: 394.48998

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2=CC=C(C=C2)N3C=CN=C3C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2=CC=C(C=C2)N3C=CN=C3C

InChI

InChI=1S/C21H22N4O2S/c1-3-27-20(26)17-6-8-18(9-7-17)24-21(28)23-14-16-4-10-19(11-5-16)25-13-12-22-15(25)2/h4-13H,3,14H2,1-2H3,(H2,23,24,28)