02328nas a2200229   4500008004100000022001400041245013400055210006900189260000900258300001200267490000800279520149300287653003101780653002601811653001801837653004201855100002201897700001801919700001901937700002201956856012001978       2020                        eng d  a1042-650700aStructural, Hirshfeld surface and in vitro cytotoxicity evaluation of five new N-aryl-N'-alkoxycarbonyl thiocarbamide derivatives0 aStructural Hirshfeld surface and in vitro cytotoxicity evaluatio  cOCT   a812-8200 v1953 a<p>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, H-1 and C-13 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 center dot center dot center dot O-C) hydrogen bond in the crystal structure of both the compounds. The presence of intermolecular interactions (C-H center dot center dot center dot S, C-H center dot center dot center dot O and N-H center dot center dot center dot S) in the molecular structure of the compounds has been studied in detail using Hirshfeld surfaces and their associated twodimensional 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.</p>10aHirshfeld surface analysis10aIn vitro cytotoxicity10aThiocarbamide10aX-ray crystal structure determination1 aPandey, Sunil, K.1 aPratap, Seema1 aRai, Sunil, K.1 aMarverti, Gaetano  uhttps://library.ncl.res.in/content/structural-hirshfeld-surface-and-vitro-cytotoxicity-evaluation-five-new-n-aryl-n