6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione

C13H6BrF3N2S — CID 66088010

IUPAC6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1c(F)cccc1F
InChIInChI=1S/C13H6BrF3N2S/c14-6-4-10-11(5-9(6)17)19(13(20)18-10)12-7(15)2-1-3-8(12)16/h1-5H,(H,18,20)
InChIKeyYJMOHJDUNPSUAJ-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.87
Rot. Bonds1

About 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088010) has the molecular formula C13H6BrF3N2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088010
Molecular FormulaC13H6BrF3N2S
Molecular Weight359.17 g/mol
Exact Mass357.94
IUPAC Name6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1c(F)cccc1F
InChIInChI=1S/C13H6BrF3N2S/c14-6-4-10-11(5-9(6)17)19(13(20)18-10)12-7(15)2-1-3-8(12)16/h1-5H,(H,18,20)
InChIKeyYJMOHJDUNPSUAJ-UHFFFAOYSA-N
XLogP4.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(2,6-difluorophenyl)-5-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

6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
6-bromo-3-(2-bromo-6-fluorophenyl)-1H-benzimidazole-2-thione
CID 107601282
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
CID 107601291
3-(2-bromo-6-fluorophenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107601278
5-bromo-3-(3-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737423
5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737426
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66088010) is 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2-c1c(F)cccc1F.
What is the InChIKey of 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is YJMOHJDUNPSUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2S/c14-6-4-10-11(5-9(6)17)19(13(20)18-10)12-7(15)2-1-3-8(12)16/h1-5H,(H,18,20).
What are the key properties of 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 359.17 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).