5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine

C13H15BrFN3S — CID 80612265

IUPAC5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(Br)c(F)cc2n1CC1CCCCS1
InChIInChI=1S/C13H15BrFN3S/c14-9-5-11-12(6-10(9)15)18(13(16)17-11)7-8-3-1-2-4-19-8/h5-6,8H,1-4,7H2,(H2,16,17)
InChIKeyUXFKCAFTIWNWPE-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.81
Rot. Bonds2

About 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine

5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine (PubChem CID 80612265) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
PubChem CID80612265
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC Name5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(Br)c(F)cc2n1CC1CCCCS1
InChIInChI=1S/C13H15BrFN3S/c14-9-5-11-12(6-10(9)15)18(13(16)17-11)7-8-3-1-2-4-19-8/h5-6,8H,1-4,7H2,(H2,16,17)
InChIKeyUXFKCAFTIWNWPE-UHFFFAOYSA-N
XLogP3.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
CID 80585657
4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 115508969
5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612024
5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 83003474
5-bromo-6-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazol-2-amine
CID 107414278
1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80613166
5-bromo-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 66087092
5-bromo-1-[(1-ethylpiperidin-4-yl)methyl]-6-fluorobenzimidazol-2-amine
CID 66088828
5-bromo-1-cyclooctyl-6-fluorobenzimidazol-2-amine
CID 66086490
6-bromo-1-(2,2-dicyclopropylethyl)-5-fluorobenzimidazol-2-amine
CID 116738400
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 113444546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine (CID 80612265) is 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine is Nc1nc2cc(Br)c(F)cc2n1CC1CCCCS1.
What is the InChIKey of 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is UXFKCAFTIWNWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c14-9-5-11-12(6-10(9)15)18(13(16)17-11)7-8-3-1-2-4-19-8/h5-6,8H,1-4,7H2,(H2,16,17).
What are the key properties of 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 344.25 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 80612265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).