methyl 3-(3-methylbutanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate

Systemtic Name: methyl 3-(3-methylbutanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-(3-methylbutanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-(3-methylbutanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-(isovalerylthiocarbamoylamino)-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C19H28N4O3S MolecularWeight: 392.51562

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C

Isomeric SMILES

CC(C)CC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C

InChI

InChI=1S/C19H28N4O3S/c1-13(2)11-17(24)21-19(27)20-15-12-14(18(25)26-4)5-6-16(15)23-9-7-22(3)8-10-23/h5-6,12-13H,7-11H2,1-4H3,(H2,20,21,24,27)