4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

C12H14F2N2S — CID 55085934

IUPAC4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H14F2N2S/c1-4-12(2,3)16-10-8(15-11(16)17)6-5-7(13)9(10)14/h5-6H,4H2,1-3H3,(H,15,17)
InChIKeyIMGZVKOUCJPYFA-UHFFFAOYSA-N
MW256.32 g/mol
LogP4.12
Rot. Bonds2

About 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 55085934) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID55085934
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H14F2N2S/c1-4-12(2,3)16-10-8(15-11(16)17)6-5-7(13)9(10)14/h5-6H,4H2,1-3H3,(H,15,17)
InChIKeyIMGZVKOUCJPYFA-UHFFFAOYSA-N
XLogP4.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 54.12
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

3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
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
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218
5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65346985
5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138122
3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 113499197
4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63926118
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 64688627
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (CID 55085934) is 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is CCC(C)(C)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is IMGZVKOUCJPYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-4-12(2,3)16-10-8(15-11(16)17)6-5-7(13)9(10)14/h5-6H,4H2,1-3H3,(H,15,17).
What are the key properties of 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 256.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55085934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).