methyl 3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(4-fluorophenyl)sulfanyl-benzoate

Systemtic Name: methyl 3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(4-fluorophenyl)sulfanyl-benzoate Openeye Name: methyl 3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(4-fluorophenyl)sulfanyl-benzoate CAS Name: 3-[[(3,5-dimethylanilino)-sulfanylidenemethyl]amino]-4-[(4-fluorophenyl)thio]benzoic acid methyl ester IUPAC Name: methyl 3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(4-fluorophenyl)sulfanylbenzoate Traditional Name: 3-[(3,5-dimethylphenyl)thiocarbamoylamino]-4-[(4-fluorophenyl)thio]benzoic acid methyl ester Formula: C23H21FN2O2S2 MolecularWeight: 440.553443

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)SC3=CC=C(C=C3)F)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)SC3=CC=C(C=C3)F)C

InChI

InChI=1S/C23H21FN2O2S2/c1-14-10-15(2)12-18(11-14)25-23(29)26-20-13-16(22(27)28-3)4-9-21(20)30-19-7-5-17(24)6-8-19/h4-13H,1-3H3,(H2,25,26,29)