3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione

C15H11ClFIN2S — CID 66102124

IUPAC3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1Cl)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C15H11ClFIN2S/c1-8(9-4-2-3-5-10(9)16)20-14-6-11(17)12(18)7-13(14)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyHJWRGTXZUKPVAD-UHFFFAOYSA-N
MW432.69 g/mol
LogP5.71
Rot. Bonds2

About 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione

3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66102124) has the molecular formula C15H11ClFIN2S and a molecular weight of 432.69 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66102124
Molecular FormulaC15H11ClFIN2S
Molecular Weight432.69 g/mol
Exact Mass431.94
IUPAC Name3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1Cl)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C15H11ClFIN2S/c1-8(9-4-2-3-5-10(9)16)20-14-6-11(17)12(18)7-13(14)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyHJWRGTXZUKPVAD-UHFFFAOYSA-N
XLogP5.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 55.71
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-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66102124) is 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione is CC(c1ccccc1Cl)n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is HJWRGTXZUKPVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFIN2S/c1-8(9-4-2-3-5-10(9)16)20-14-6-11(17)12(18)7-13(14)19-15(20)21/h2-8H,1H3,(H,19,21).
What are the key properties of 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 432.69 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66102124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).