6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione

C13H7ClFIN2S — CID 66076887

IUPAC6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2-c1ccccc1I
InChIInChI=1S/C13H7ClFIN2S/c14-7-5-10-12(6-8(7)15)18(13(19)17-10)11-4-2-1-3-9(11)16/h1-6H,(H,17,19)
InChIKeyCOIJPTKQFLAECJ-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.09
Rot. Bonds1

About 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione (PubChem CID 66076887) has the molecular formula C13H7ClFIN2S and a molecular weight of 404.64 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
PubChem CID66076887
Molecular FormulaC13H7ClFIN2S
Molecular Weight404.64 g/mol
Exact Mass403.90
IUPAC Name6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2-c1ccccc1I
InChIInChI=1S/C13H7ClFIN2S/c14-7-5-10-12(6-8(7)15)18(13(19)17-10)11-4-2-1-3-9(11)16/h1-6H,(H,17,19)
InChIKeyCOIJPTKQFLAECJ-UHFFFAOYSA-N
XLogP5.09
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.09
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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Related Compounds

3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099950
6-chloro-5-fluoro-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66076885
3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100339
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
5-bromo-3-(2-bromo-3-chlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103480565
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 66079213

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione (CID 66076887) is 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2-c1ccccc1I.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione?
The InChIKey is COIJPTKQFLAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFIN2S/c14-7-5-10-12(6-8(7)15)18(13(19)17-10)11-4-2-1-3-9(11)16/h1-6H,(H,17,19).
What are the key properties of 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione has a molecular weight of 404.64 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66076887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).