Spectroscopic and Computational Data for a Novel Guanidine Derivative

A single compound, 2-(guanidino(2-hydroxyphenyl)methyl)hydrazine carbothioamide (GHC), was synthesized and characterized by Mashood F. M. Ahamed. The dataset contains spectroscopic characterization data, experimental results for antimicrobial and α-amylase inhibitory activity, and computational modeling outputs. The data was published on April 7, 2026.

Use Cases

• Correlate FTIR and NMR spectroscopic data with the synthesized GHC molecular structure for compound validation.
• Analyze antimicrobial inhibition zone measurements against E. coli, S. aureus, A. flavus, and C. albicans to assess broad-spectrum activity.
• Use the reported α-amylase IC50 value of 81.70 µg/mL to benchmark GHC's antidiabetic inhibitory potency against acarbose.
• Leverage computational outputs, including the binding energy of -65.16 kcal/mol and ADMET predictions like Log S, for in-silico drug-likeness assessment.

Strengths

• Provides quantitative experimental results, including specific inhibition zone diameters and an IC50 value for α-amylase inhibition.
• Includes detailed computational chemistry outputs such as binding energy, residue-level contacts, and ADMET property predictions.

Limitations

• The dataset is extremely small, containing data for only one synthesized compound (GHC).
• Experimental results are from a single study with no independent replication data provided.
• Primary data is presented in image format (JPG), which may require manual extraction for numerical analysis.

Provenance

Source

Mashood F. M. Ahamed via figshare.

Collection Method

Data generated through laboratory synthesis, spectroscopic characterization (FTIR, NMR), in-vitro antimicrobial and enzyme assays, and in-silico computational modeling (docking, QM/MM, DFT).

Freshness

Data was last updated in April 2026, indicating recent publication.