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

C13H10BrFN2OS — CID 116737561

IUPAC5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCc3ccco3)c2cc1Br
InChIInChI=1S/C13H10BrFN2OS/c14-9-6-12-11(7-10(9)15)16-13(19)17(12)4-3-8-2-1-5-18-8/h1-2,5-7H,3-4H2,(H,16,19)
InChIKeyPOKUHVZOKAQTLG-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.44
Rot. Bonds3

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

5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 116737561) has the molecular formula C13H10BrFN2OS and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID116737561
Molecular FormulaC13H10BrFN2OS
Molecular Weight341.21 g/mol
Exact Mass339.97
IUPAC Name5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCc3ccco3)c2cc1Br
InChIInChI=1S/C13H10BrFN2OS/c14-9-6-12-11(7-10(9)15)16-13(19)17(12)4-3-8-2-1-5-18-8/h1-2,5-7H,3-4H2,(H,16,19)
InChIKeyPOKUHVZOKAQTLG-UHFFFAOYSA-N
XLogP4.44
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.44
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-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
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-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
3-[2-(furan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289225
5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 115469800
6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 66087630
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178507

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 116737561) is 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(CCc3ccco3)c2cc1Br.
What is the InChIKey of 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is POKUHVZOKAQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2OS/c14-9-6-12-11(7-10(9)15)16-13(19)17(12)4-3-8-2-1-5-18-8/h1-2,5-7H,3-4H2,(H,16,19).
What are the key properties of 5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 341.21 g/mol, XLogP of 4.44, 3 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-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).