N,N-Di-2,4-dimethoxybenzyl-N'-2-nitrobenzoylthiourea (MBNBT) was synthesized and characterized by 1D and 2D NMR spectroscopy. The molecular structure of MBNBT was also confirmed by SCXRD study. The molecular structure of MBNBT was optimized using the theory level of B3LYP/6–311G(d,p). The obtained theoretical results were compared with experimental ones. Molecular parameters such as bond lengths and bond angles were compared with SCXRD data. Molecular characteristics such as the HOMO-LUMO energy, the energy gap between the LUMO and HOMO energies, and surface maps of molecular electrostatic potential were investigated. Hirshfeld surface analysis showed that H···H (42.5%), H···O/O···H (25.5%), H···C/C···H (17.6%), H···S/S···H (7.1%), and C···O/O···C (2.7%) interactions contact is the most significant contributors in crystal packing of compound. The visualization of 3D topology of molecular packing of the crystal packing for MBNBT is elucidated from energy-framework calculations which suggest that the intermolecular contacts formed between participating molecules are principally dispersive in nature. Furthermore, the antimicrobial and antioxidant activity properties of MBNBT were investigated. The in vitro antioxidant activity of MBNBT was tested by DPPH free radical scavenging activity, H₂O₂ scavenging activity, superoxide radical scavenging activity and ferric reducing antioxidant power methods. According to the results obtained from the experimental studies, it was determined that MBNBT has effective antioxidant and free radical scavenging activity, when compared with reference substances. At the same time, as a result of antimicrobial activity studies, it was determined that it was effective against C. parapsilosis and C. metapsilosis.

N,N-二-2,4-二甲氧基苄基-N'合成了-2-硝基苯甲酰硫脲 (MBNBT)，并通过 1D 和 2D NMR 光谱对其进行了表征。MBNBT的分子结构也通过SCXRD研究得到证实。MBNBT的分子结构使用B3LYP/6-311G(d,p)的理论水平进行了优化。将得到的理论结果与实验结果进行了比较。将键长和键角等分子参数与 SCXRD 数据进行了比较。研究了分子特性，例如 HOMO-LUMO 能量、LUMO 和 HOMO 能量之间的能隙以及分子静电势的表面图。Hirshfeld表面分析表明H···H（42.5%）、H···O/O···H（25.5%）、H···C/C···H（17.6%）、H·· ·S/S···H（7.1%）和C···O/O···C（2.7%）相互作用接触是化合物晶体堆积的最重要贡献者。MBNBT 晶体堆积的分子堆积的 3D 拓扑可视化从能量框架计算中阐明，这表明参与分子之间形成的分子间接触本质上是分散的。此外，还研究了 MBNBT 的抗菌和抗氧化活性特性。这MBNBT体外抗氧化活性采用DPPH自由基清除活性、H ₂ O ₂清除活性、超氧自由基清除活性和铁还原抗氧化能力的方法进行检测。根据实验研究的结果，与参考物质相比，确定MBNBT具有有效的抗氧化和自由基清除活性。同时，作为抗菌活性研究的结果，确定它对近平滑念珠菌和后生念珠菌有效。