6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione

C15H20ClFN2S — CID 115569113

IUPAC6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C15H20ClFN2S/c1-2-3-4-5-6-7-8-19-14-10-12(17)11(16)9-13(14)18-15(19)20/h9-10H,2-8H2,1H3,(H,18,20)
InChIKeyOHUVSNKWRPQDFZ-UHFFFAOYSA-N
MW314.86 g/mol
LogP5.85
Rot. Bonds7

About 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione (PubChem CID 115569113) has the molecular formula C15H20ClFN2S and a molecular weight of 314.86 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
PubChem CID115569113
Molecular FormulaC15H20ClFN2S
Molecular Weight314.86 g/mol
Exact Mass314.10
IUPAC Name6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C15H20ClFN2S/c1-2-3-4-5-6-7-8-19-14-10-12(17)11(16)9-13(14)18-15(19)20/h9-10H,2-8H2,1H3,(H,18,20)
InChIKeyOHUVSNKWRPQDFZ-UHFFFAOYSA-N
XLogP5.85
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.86
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 66079439
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008272
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82944297
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66078281
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione (CID 115569113) is 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione is CCCCCCCCn1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione?
The InChIKey is OHUVSNKWRPQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2S/c1-2-3-4-5-6-7-8-19-14-10-12(17)11(16)9-13(14)18-15(19)20/h9-10H,2-8H2,1H3,(H,18,20).
What are the key properties of 6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione has a molecular weight of 314.86 g/mol, XLogP of 5.85, 7 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-octyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115569113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).