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

C14H12BrFN2S2 — CID 116737714

IUPAC5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1cccs1)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H12BrFN2S2/c1-8(5-9-3-2-4-20-9)18-13-6-10(15)11(16)7-12(13)17-14(18)19/h2-4,6-8H,5H2,1H3,(H,17,19)
InChIKeyFZJMCHXCRNHFCE-UHFFFAOYSA-N
MW371.30 g/mol
LogP5.47
Rot. Bonds3

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

5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 116737714) has the molecular formula C14H12BrFN2S2 and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID116737714
Molecular FormulaC14H12BrFN2S2
Molecular Weight371.30 g/mol
Exact Mass369.96
IUPAC Name5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1cccs1)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H12BrFN2S2/c1-8(5-9-3-2-4-20-9)18-13-6-10(15)11(16)7-12(13)17-14(18)19/h2-4,6-8H,5H2,1H3,(H,17,19)
InChIKeyFZJMCHXCRNHFCE-UHFFFAOYSA-N
XLogP5.47
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.30
LogP ≤ 55.47
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

6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 66087630
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
2,5-dimethyl-1-(1-thiophen-2-ylpropan-2-yl)pyrrole
CID 60723209
4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione
CID 81335805
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
2-oxo-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-5-carboxylic acid
CID 82769505

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 116737714) is 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(Cc1cccs1)n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is FZJMCHXCRNHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S2/c1-8(5-9-3-2-4-20-9)18-13-6-10(15)11(16)7-12(13)17-14(18)19/h2-4,6-8H,5H2,1H3,(H,17,19).
What are the key properties of 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 371.30 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).