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

C13H7BrFIN2S — CID 66099949

IUPAC3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2-c1ccccc1Br
InChIInChI=1S/C13H7BrFIN2S/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)
InChIKeyVQLQQULMZGJEIT-UHFFFAOYSA-N
MW449.09 g/mol
LogP5.19
Rot. Bonds1

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

3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66099949) has the molecular formula C13H7BrFIN2S and a molecular weight of 449.09 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66099949
Molecular FormulaC13H7BrFIN2S
Molecular Weight449.09 g/mol
Exact Mass447.85
IUPAC Name3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2-c1ccccc1Br
InChIInChI=1S/C13H7BrFIN2S/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)
InChIKeyVQLQQULMZGJEIT-UHFFFAOYSA-N
XLogP5.19
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.09
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66099949) is 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is Fc1cc2c(cc1I)[nH]c(=S)n2-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is VQLQQULMZGJEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFIN2S/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 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 449.09 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66099949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).