4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione

C14H11F2N3S — CID 62532205

IUPAC4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)n1
InChIInChI=1S/C14H11F2N3S/c1-8-3-2-4-9(17-8)7-19-13-11(18-14(19)20)6-5-10(15)12(13)16/h2-6H,7H2,1H3,(H,18,20)
InChIKeyIHLVAJSEBRRCEW-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.73
Rot. Bonds2

About 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione

4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62532205) has the molecular formula C14H11F2N3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID62532205
Molecular FormulaC14H11F2N3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)n1
InChIInChI=1S/C14H11F2N3S/c1-8-3-2-4-9(17-8)7-19-13-11(18-14(19)20)6-5-10(15)12(13)16/h2-6H,7H2,1H3,(H,18,20)
InChIKeyIHLVAJSEBRRCEW-UHFFFAOYSA-N
XLogP3.73
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809
4,5-difluoro-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 62532190
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62532372
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 62532024
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551790
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 62309107

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 62532205) is 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is Cc1cccc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)n1.
What is the InChIKey of 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is IHLVAJSEBRRCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3S/c1-8-3-2-4-9(17-8)7-19-13-11(18-14(19)20)6-5-10(15)12(13)16/h2-6H,7H2,1H3,(H,18,20).
What are the key properties of 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 291.33 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62532205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).