6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

C12H12BrFN2S — CID 106184945

IUPAC6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCC(C)=CCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C12H12BrFN2S/c1-7(2)3-4-16-11-6-9(14)8(13)5-10(11)15-12(16)17/h3,5-6H,4H2,1-2H3,(H,15,17)
InChIKeyWNXBDYPYCIDIPF-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.57
Rot. Bonds2

About 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (PubChem CID 106184945) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
PubChem CID106184945
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCC(C)=CCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C12H12BrFN2S/c1-7(2)3-4-16-11-6-9(14)8(13)5-10(11)15-12(16)17/h3,5-6H,4H2,1-2H3,(H,15,17)
InChIKeyWNXBDYPYCIDIPF-UHFFFAOYSA-N
XLogP4.57
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184973
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 114188050
6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088801

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (CID 106184945) is 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is CC(C)=CCn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The InChIKey is WNXBDYPYCIDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-7(2)3-4-16-11-6-9(14)8(13)5-10(11)15-12(16)17/h3,5-6H,4H2,1-2H3,(H,15,17).
What are the key properties of 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione has a molecular weight of 315.21 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106184945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).