methyl 3-[[3-(cyclopropylcarbonylamino)-4-methyl-phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[3-(cyclopropylcarbonylamino)-4-methyl-phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[3-(cyclopropanecarbonylamino)-4-methyl-phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[3-[[cyclopropyl(oxo)methyl]amino]-4-methylanilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[3-(cyclopropanecarbonylamino)-4-methylphenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[3-(cyclopropanecarbonylamino)-4-methyl-phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC)NC(=O)C3CC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC)NC(=O)C3CC3

InChI

InChI=1S/C21H21N3O4S/c1-12-6-9-16(11-17(12)23-18(25)13-7-8-13)22-21(29)24-19(26)14-4-3-5-15(10-14)20(27)28-2/h3-6,9-11,13H,7-8H2,1-2H3,(H,23,25)(H2,22,24,26,29)