5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione

C14H9BrF2N2S — CID 65346759

IUPAC5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESFc1ccc(Cn2c(=S)[nH]c3ccc(Br)cc32)c(F)c1
InChIInChI=1S/C14H9BrF2N2S/c15-9-2-4-12-13(5-9)19(14(20)18-12)7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H,18,20)
InChIKeyXARWEBGVERKTNS-UHFFFAOYSA-N
MW355.21 g/mol
LogP4.79
Rot. Bonds2

About 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione

5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 65346759) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID65346759
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESFc1ccc(Cn2c(=S)[nH]c3ccc(Br)cc32)c(F)c1
InChIInChI=1S/C14H9BrF2N2S/c15-9-2-4-12-13(5-9)19(14(20)18-12)7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H,18,20)
InChIKeyXARWEBGVERKTNS-UHFFFAOYSA-N
XLogP4.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2,4-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306618
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
5-fluoro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 62378537
3-[(2-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61414239
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61410601
3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 106034306
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
CID 65347295
5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 82742818
6-bromo-3-[(2,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306766

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione (CID 65346759) is 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione is Fc1ccc(Cn2c(=S)[nH]c3ccc(Br)cc32)c(F)c1.
What is the InChIKey of 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is XARWEBGVERKTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c15-9-2-4-12-13(5-9)19(14(20)18-12)7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H,18,20).
What are the key properties of 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 355.21 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).