3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione

C13H7F3N2S — CID 60789138

IUPAC3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc(-n2c(=S)[nH]c3c(F)cccc32)c(F)c1
InChIInChI=1S/C13H7F3N2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyXWNVMZZASAOCHZ-UHFFFAOYSA-N
MW280.27 g/mol
LogP4.11
Rot. Bonds1

About 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione

3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 60789138) has the molecular formula C13H7F3N2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
PubChem CID60789138
Molecular FormulaC13H7F3N2S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc(-n2c(=S)[nH]c3c(F)cccc32)c(F)c1
InChIInChI=1S/C13H7F3N2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyXWNVMZZASAOCHZ-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
1-(2-bromo-4-fluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718171
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
CID 115508494
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 63795000
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione (CID 60789138) is 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione is Fc1ccc(-n2c(=S)[nH]c3c(F)cccc32)c(F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is XWNVMZZASAOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 280.27 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 60789138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).