Table 1 Key bond lengths (Å) and bond angles (°) for the carbonyl (C = O), thiocarbonyl/thioether (C = S/C-S), and substituent linkages (C-S-C, S-CH₂-CO) in compounds 1, 2a–2i, and 3 in gas and DMSO phase.

From: Integrated DFT, molecular docking, and molecular dynamics investigation of some novel 2-thiohydantoin analogues as potent CDK2 inhibitors for anticancer therapy

 

C = O (Bond lengths)

, (Å)

C = S or C-S (Bond lengths), (Å)

Bond angle for (C-S-C), (°)

Bond angle of (S-CH2-CO), (°)

DMSO

Gas

DMSO

Gas

DMSO

Gas

DMSO

Gas

1

1.21130

1.20632

1.66271

1.64869

-

-

-

-

2a

1.21541

1.21311

1.74663

1.74966

99.78797

98.20848

-

-

2b

1.21824

1.21179

1.76450

1.75383

99.81538

100.07528

107.39017

108.94844

2c

1.21812

1.21151

1.76667

1.75449

98.11597

100.05259

107.30692

108.78481

2d

1.21904

1.21147

1.76808

1.75454

97.69227

100.03866

108.24194

108.88897

2e

1.21797

1.21189

1.75052

1.75302

99.67452

98.72518

112.77824

112.29178

2f

1.21272

1.20684

1.74656

1.74825

97.98592

97.37953

115.32810

115.14106

2g

1.21381

1.20739

1.74381

1.74672

97.72867

96.79265

113.21082

112.37122

2h

1.21434

1.20815

1.74116

1.74565

99.46845

98.34244

-

-

2i

1.21348

1.20701

1.76261

1.76205

109.40726

109.44718

-

-

3

1.20585

1.20332

1.66262

1.64633

-

-

  
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