6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

C13H14BrFN2S2 — CID 80725028

IUPAC6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3cc(Br)c(F)cc32)CCCS1
InChIInChI=1S/C13H14BrFN2S2/c1-13(3-2-4-19-13)7-17-11-6-9(15)8(14)5-10(11)16-12(17)18/h5-6H,2-4,7H2,1H3,(H,16,18)
InChIKeyLYXOYLZTEDOLFA-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.89
Rot. Bonds2

About 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 80725028) has the molecular formula C13H14BrFN2S2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID80725028
Molecular FormulaC13H14BrFN2S2
Molecular Weight361.31 g/mol
Exact Mass359.98
IUPAC Name6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3cc(Br)c(F)cc32)CCCS1
InChIInChI=1S/C13H14BrFN2S2/c1-13(3-2-4-19-13)7-17-11-6-9(15)8(14)5-10(11)16-12(17)18/h5-6H,2-4,7H2,1H3,(H,16,18)
InChIKeyLYXOYLZTEDOLFA-UHFFFAOYSA-N
XLogP4.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (CID 80725028) is 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is CC1(Cn2c(=S)[nH]c3cc(Br)c(F)cc32)CCCS1.
What is the InChIKey of 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is LYXOYLZTEDOLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S2/c1-13(3-2-4-19-13)7-17-11-6-9(15)8(14)5-10(11)16-12(17)18/h5-6H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 361.31 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 80725028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).