4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione

C11H10FIN2S — CID 81335592

IUPAC4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc(F)cc1I
InChIInChI=1S/C11H10FIN2S/c1-2-8-6-14-11(16)15(8)10-4-3-7(12)5-9(10)13/h3-6H,2H2,1H3,(H,14,16)
InChIKeyZBBYAVHIQKMZGJ-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.84
Rot. Bonds2

About 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione

4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione (PubChem CID 81335592) has the molecular formula C11H10FIN2S and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione
PubChem CID81335592
Molecular FormulaC11H10FIN2S
Molecular Weight348.18 g/mol
Exact Mass347.96
IUPAC Name4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc(F)cc1I
InChIInChI=1S/C11H10FIN2S/c1-2-8-6-14-11(16)15(8)10-4-3-7(12)5-9(10)13/h3-6H,2H2,1H3,(H,14,16)
InChIKeyZBBYAVHIQKMZGJ-UHFFFAOYSA-N
XLogP3.84
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.84
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 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione (CID 81335592) is 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1ccc(F)cc1I.
What is the InChIKey of 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione?
The InChIKey is ZBBYAVHIQKMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIN2S/c1-2-8-6-14-11(16)15(8)10-4-3-7(12)5-9(10)13/h3-6H,2H2,1H3,(H,14,16).
What are the key properties of 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione?
4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione has a molecular weight of 348.18 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).