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

C12H13BrFN3S — CID 80585657

IUPAC5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(Br)c(F)cc2n1CC1CCCS1
InChIInChI=1S/C12H13BrFN3S/c13-8-4-10-11(5-9(8)14)17(12(15)16-10)6-7-2-1-3-18-7/h4-5,7H,1-3,6H2,(H2,15,16)
InChIKeyDLALGLMGDCQBSI-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.42
Rot. Bonds2

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

5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine (PubChem CID 80585657) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
PubChem CID80585657
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC Name5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(Br)c(F)cc2n1CC1CCCS1
InChIInChI=1S/C12H13BrFN3S/c13-8-4-10-11(5-9(8)14)17(12(15)16-10)6-7-2-1-3-18-7/h4-5,7H,1-3,6H2,(H2,15,16)
InChIKeyDLALGLMGDCQBSI-UHFFFAOYSA-N
XLogP3.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine (CID 80585657) is 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine is Nc1nc2cc(Br)c(F)cc2n1CC1CCCS1.
What is the InChIKey of 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is DLALGLMGDCQBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c13-8-4-10-11(5-9(8)14)17(12(15)16-10)6-7-2-1-3-18-7/h4-5,7H,1-3,6H2,(H2,15,16).
What are the key properties of 5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine?
5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 330.23 g/mol, XLogP of 3.42, 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-(thiolan-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 80585657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).