Abstract Five new compounds, N-(2, 4-dichlorophenyl)-N’-(methoxycarbonyl) thiocarbamide (1), N-(2, 4-dichlorophenyl)-N’-(ethoxycarbonyl) thiocarbamide (2), N-(2, 4-dichlorophenyl)-N’-(2, 2, 2-trichloroethoxycarbonyl) thiocarbamide (3), N-(2,4-dichlrophenyl)-N’-(pentoxycarbonyl) thiocarbamide (4) and N-(4-nitrophenyl)-N’-(pentoxycarbonyl) thiocarbamide (5), have been synthesized by the reaction of various alkoxy chloroformates with 2, 4-dichloroaniline/4-nitroaniline.The molecular structures of the compounds were elucidated by using spectroscopic methods (FT-IR, 1H and 13C NMR) and single-crystal X-ray structure analysis of compounds 2 and 5. Antiperiplanar orientation of C = O and C = S group across C–N bonds of thiocarbamide core may be due to the presence of intramolecular (N–H···O–C) hydrogen bond in the crystal structure of both the compounds. The presence of intermolecular interactions (C–H···S, C–H···O and N–H···S) in the molecular structure of the compounds has been studied in detail using Hirshfeld surfaces and their associated two-dimensional fingerprint plots. In vitro cytotoxicity screening of the synthesized compounds evaluated on a panel of seven human cancer cell lines (cervical carcinoma (2008, C13*), colorectal (HT29 and HCT116) and ovarian carcinoma (A2780, A2780/CP and IGROV-1)) demonstrated significant inhibitory properties. Graphical Abtract

中文翻译：

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五种新型 N-芳基-N'-烷氧基羰基硫脲衍生物的结构、Hirshfeld 表面和体外细胞毒性评估

已经使用 Hirshfeld 表面及其相关的两个分子详细研究了化合物分子结构中分子间相互作用（C–H…S、C–H…O 和 N–H…S）的存在。维指纹图。在一组七种人类癌细胞系（宫颈癌（2008，C13*）、结直肠癌（HT29 和 HCT116）和卵巢癌（A2780、A2780/CP 和 IGROV-1））上评估的合成化合物的体外细胞毒性筛选表明显着的抑制作用。图形摘要 在一组七种人类癌细胞系（宫颈癌（2008，C13*）、结直肠癌（HT29 和 HCT116）和卵巢癌（A2780、A2780/CP 和 IGROV-1））上评估的合成化合物的体外细胞毒性筛选表明显着的抑制作用。图形摘要 在一组七种人类癌细胞系（宫颈癌（2008，C13*）、结直肠癌（HT29 和 HCT116）和卵巢癌（A2780、A2780/CP 和 IGROV-1））上评估的合成化合物的体外细胞毒性筛选表明显着的抑制作用。图形摘要