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

C14H11BrFN3S — CID 116737672

IUPAC5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)n1
InChIInChI=1S/C14H11BrFN3S/c1-8-3-2-4-9(17-8)7-19-13-5-10(15)11(16)6-12(13)18-14(19)20/h2-6H,7H2,1H3,(H,18,20)
InChIKeyIPAQFKYQUHEOLB-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.35
Rot. Bonds2

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

5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 116737672) has the molecular formula C14H11BrFN3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID116737672
Molecular FormulaC14H11BrFN3S
Molecular Weight352.23 g/mol
Exact Mass350.98
IUPAC Name5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)n1
InChIInChI=1S/C14H11BrFN3S/c1-8-3-2-4-9(17-8)7-19-13-5-10(15)11(16)6-12(13)18-14(19)20/h2-6H,7H2,1H3,(H,18,20)
InChIKeyIPAQFKYQUHEOLB-UHFFFAOYSA-N
XLogP4.35
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.35
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

5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 116737596
6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088801
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
6-bromo-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088409
6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178507
6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 66087630
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737561
5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66102140
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419471
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 116737672) is 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is Cc1cccc(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)n1.
What is the InChIKey of 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is IPAQFKYQUHEOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3S/c1-8-3-2-4-9(17-8)7-19-13-5-10(15)11(16)6-12(13)18-14(19)20/h2-6H,7H2,1H3,(H,18,20).
What are the key properties of 5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 352.23 g/mol, XLogP of 4.35, 2 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-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).