5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione

C10H8BrFN2S — CID 116737526

IUPAC5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
SMILESC=CCn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C10H8BrFN2S/c1-2-3-14-9-4-6(11)7(12)5-8(9)13-10(14)15/h2,4-5H,1,3H2,(H,13,15)
InChIKeyWXXUUNNABHVKSI-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione (PubChem CID 116737526) has the molecular formula C10H8BrFN2S and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
PubChem CID116737526
Molecular FormulaC10H8BrFN2S
Molecular Weight287.16 g/mol
Exact Mass285.96
IUPAC Name5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
SMILESC=CCn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C10H8BrFN2S/c1-2-3-14-9-4-6(11)7(12)5-8(9)13-10(14)15/h2,4-5H,1,3H2,(H,13,15)
InChIKeyWXXUUNNABHVKSI-UHFFFAOYSA-N
XLogP3.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 114188050
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione (CID 116737526) is 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione is C=CCn1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione?
The InChIKey is WXXUUNNABHVKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2S/c1-2-3-14-9-4-6(11)7(12)5-8(9)13-10(14)15/h2,4-5H,1,3H2,(H,13,15).
What are the key properties of 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione has a molecular weight of 287.16 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).