3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C14H9Br2FN2OS — CID 107601269

IUPAC3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1c(Br)cccc1Br
InChIInChI=1S/C14H9Br2FN2OS/c1-20-12-6-11-10(5-9(12)17)18-14(21)19(11)13-7(15)3-2-4-8(13)16/h2-6H,1H3,(H,18,21)
InChIKeyXHHARRCUDXEHGI-UHFFFAOYSA-N
MW432.11 g/mol
LogP5.36
Rot. Bonds2

About 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 107601269) has the molecular formula C14H9Br2FN2OS and a molecular weight of 432.11 g/mol. Its IUPAC name is 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID107601269
Molecular FormulaC14H9Br2FN2OS
Molecular Weight432.11 g/mol
Exact Mass429.88
IUPAC Name3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1c(Br)cccc1Br
InChIInChI=1S/C14H9Br2FN2OS/c1-20-12-6-11-10(5-9(12)17)18-14(21)19(11)13-7(15)3-2-4-8(13)16/h2-6H,1H3,(H,18,21)
InChIKeyXHHARRCUDXEHGI-UHFFFAOYSA-N
XLogP5.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.11
LogP ≤ 55.36
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

6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
CID 63598909
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 82747308
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271
3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63597685
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 63598212
3-(2-bromo-6-fluorophenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107601278
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
6-bromo-3-(2-bromo-6-fluorophenyl)-1H-benzimidazole-2-thione
CID 107601282
3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005896
3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
CID 107601291

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 107601269) is 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1c(Br)cccc1Br.
What is the InChIKey of 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is XHHARRCUDXEHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2OS/c1-20-12-6-11-10(5-9(12)17)18-14(21)19(11)13-7(15)3-2-4-8(13)16/h2-6H,1H3,(H,18,21).
What are the key properties of 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 432.11 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 107601269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).