5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione

C13H7Br2FN2S — CID 116737482

IUPAC5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(-c3ccccc3Br)c2cc1Br
InChIInChI=1S/C13H7Br2FN2S/c14-7-3-1-2-4-11(7)18-12-5-8(15)9(16)6-10(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyFRTGSVFGJHXORB-UHFFFAOYSA-N
MW402.09 g/mol
LogP5.35
Rot. Bonds1

About 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737482) has the molecular formula C13H7Br2FN2S and a molecular weight of 402.09 g/mol. Its IUPAC name is 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737482
Molecular FormulaC13H7Br2FN2S
Molecular Weight402.09 g/mol
Exact Mass399.87
IUPAC Name5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(-c3ccccc3Br)c2cc1Br
InChIInChI=1S/C13H7Br2FN2S/c14-7-3-1-2-4-11(7)18-12-5-8(15)9(16)6-10(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyFRTGSVFGJHXORB-UHFFFAOYSA-N
XLogP5.35
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.09
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 116737482) is 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(-c3ccccc3Br)c2cc1Br.
What is the InChIKey of 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is FRTGSVFGJHXORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2FN2S/c14-7-3-1-2-4-11(7)18-12-5-8(15)9(16)6-10(12)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 402.09 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).