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(Z)-N-ethyl-2-(5-methoxy-2-oxoindolin-3-ylidene)hydrazine-1-carbothioamide (MeOIstEt) and (Z)-2-(5-methoxy-2-oxoindolin-3-ylidene)-N-methylhydrazine-1-carbothioamide (MeOIstMe) were synthesized and subjected to elemental analysis and various characterization techniques viz. IR, 1H NMR, 13C NMR, UV-Vis and HRMS. The synthesized N(4)-alkyl substituted thiosemicarbazones were evaluated for their anticancer activity against various cancer cell lines like breast cancer (MCF-7), skin cancer (A431) and lung cancer (A549). In micromolar concentrations, the synthesized compounds exhibited moderate anticancer activity (IC50, 6.59-36.49 μM). The compound MeOIstEt was found to be more effective than MeOIstMe against A549 and MCF-7 cell lines, whereas compound MeOIstMe was found to be more potent against A431 cell lines. From flexible receptor molecular docking calculations in a hydrated environment, one of the compounds showed better binding affinity than one FDA approved drug. The insights from computational studies have strengthened the experimental findings and vice-versa. This work demonstrates the role of multiple approaches in finding better drug candidate with efficient anti-cancer properties.