methyl 4-[[1-acetamido-2,2,2-tris(chloranyl)ethyl]carbamothioylamino]benzoate

Systemtic Name: methyl 4-[[1-acetamido-2,2,2-tris(chloranyl)ethyl]carbamothioylamino]benzoate Openeye Name: methyl 4-[(1-acetamido-2,2,2-trichloro-ethyl)carbamothioylamino]benzoate CAS Name: 4-[[[(1-acetamido-2,2,2-trichloroethyl)amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate Traditional Name: 4-[(1-acetamido-2,2,2-trichloro-ethyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C13H14Cl3N3O3S MolecularWeight: 398.69256

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)C(=O)OC

Isomeric SMILES

CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C13H14Cl3N3O3S/c1-7(20)17-11(13(14,15)16)19-12(23)18-9-5-3-8(4-6-9)10(21)22-2/h3-6,11H,1-2H3,(H,17,20)(H2,18,19,23)