6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione

C13H16BrFN2S — CID 66088015

IUPAC6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CC(C)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H16BrFN2S/c1-7(2)4-8(3)17-12-6-10(15)9(14)5-11(12)16-13(17)18/h5-8H,4H2,1-3H3,(H,16,18)
InChIKeyWBXLATWKDFNDCZ-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.21
Rot. Bonds3

About 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 66088015) has the molecular formula C13H16BrFN2S and a molecular weight of 331.25 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID66088015
Molecular FormulaC13H16BrFN2S
Molecular Weight331.25 g/mol
Exact Mass330.02
IUPAC Name6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CC(C)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H16BrFN2S/c1-7(2)4-8(3)17-12-6-10(15)9(14)5-11(12)16-13(17)18/h5-8H,4H2,1-3H3,(H,16,18)
InChIKeyWBXLATWKDFNDCZ-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione (CID 66088015) is 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione is CC(C)CC(C)n1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is WBXLATWKDFNDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2S/c1-7(2)4-8(3)17-12-6-10(15)9(14)5-11(12)16-13(17)18/h5-8H,4H2,1-3H3,(H,16,18).
What are the key properties of 6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 331.25 g/mol, XLogP of 5.21, 3 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-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).