5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione

C13H16BrFN2S — CID 106328863

IUPAC5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H16BrFN2S/c1-4-13(3,5-2)17-11-6-8(14)9(15)7-10(11)16-12(17)18/h6-7H,4-5H2,1-3H3,(H,16,18)
InChIKeyYXMNNNFJMOJOIK-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.14
Rot. Bonds3

About 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 106328863) has the molecular formula C13H16BrFN2S and a molecular weight of 331.25 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
PubChem CID106328863
Molecular FormulaC13H16BrFN2S
Molecular Weight331.25 g/mol
Exact Mass330.02
IUPAC Name5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H16BrFN2S/c1-4-13(3,5-2)17-11-6-8(14)9(15)7-10(11)16-12(17)18/h6-7H,4-5H2,1-3H3,(H,16,18)
InChIKeyYXMNNNFJMOJOIK-UHFFFAOYSA-N
XLogP5.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.14
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-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328854
6-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328844
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218
5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 116737799
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737431
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65346985
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione (CID 106328863) is 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione is CCC(C)(CC)n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is YXMNNNFJMOJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2S/c1-4-13(3,5-2)17-11-6-8(14)9(15)7-10(11)16-12(17)18/h6-7H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 331.25 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106328863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).