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

C15H12FIN2OS — CID 66101910

IUPAC3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCCOc1ccccc1-n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C15H12FIN2OS/c1-2-20-14-6-4-3-5-12(14)19-13-7-9(16)10(17)8-11(13)18-15(19)21/h3-8H,2H2,1H3,(H,18,21)
InChIKeyOZMSJMHFOONFKO-UHFFFAOYSA-N
MW414.24 g/mol
LogP4.83
Rot. Bonds3

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

3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66101910) has the molecular formula C15H12FIN2OS and a molecular weight of 414.24 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66101910
Molecular FormulaC15H12FIN2OS
Molecular Weight414.24 g/mol
Exact Mass413.97
IUPAC Name3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCCOc1ccccc1-n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C15H12FIN2OS/c1-2-20-14-6-4-3-5-12(14)19-13-7-9(16)10(17)8-11(13)18-15(19)21/h3-8H,2H2,1H3,(H,18,21)
InChIKeyOZMSJMHFOONFKO-UHFFFAOYSA-N
XLogP4.83
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66101910) is 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is CCOc1ccccc1-n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is OZMSJMHFOONFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN2OS/c1-2-20-14-6-4-3-5-12(14)19-13-7-9(16)10(17)8-11(13)18-15(19)21/h3-8H,2H2,1H3,(H,18,21).
What are the key properties of 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 414.24 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66101910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).