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

C14H9ClFIN2S — CID 66100339

IUPAC3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCc1c(Cl)cccc1-n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C14H9ClFIN2S/c1-7-8(15)3-2-4-12(7)19-13-5-9(16)10(17)6-11(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyIWLMYODLSXSEEK-UHFFFAOYSA-N
MW418.66 g/mol
LogP5.39
Rot. Bonds1

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

3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66100339) has the molecular formula C14H9ClFIN2S and a molecular weight of 418.66 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66100339
Molecular FormulaC14H9ClFIN2S
Molecular Weight418.66 g/mol
Exact Mass417.92
IUPAC Name3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCc1c(Cl)cccc1-n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C14H9ClFIN2S/c1-7-8(15)3-2-4-12(7)19-13-5-9(16)10(17)6-11(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyIWLMYODLSXSEEK-UHFFFAOYSA-N
XLogP5.39
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.39
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
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
CID 66076887
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730
5-bromo-3-(2-bromo-3-chlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103480565
5-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115470010
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101910
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66100339) is 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is Cc1c(Cl)cccc1-n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is IWLMYODLSXSEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFIN2S/c1-7-8(15)3-2-4-12(7)19-13-5-9(16)10(17)6-11(13)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 418.66 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66100339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).