6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

C15H11ClF2N2S — CID 66078623

IUPAC6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCc1ccccc1F
InChIInChI=1S/C15H11ClF2N2S/c16-10-7-13-14(8-12(10)18)20(15(21)19-13)6-5-9-3-1-2-4-11(9)17/h1-4,7-8H,5-6H2,(H,19,21)
InChIKeyDPJIORVAGAXSBS-UHFFFAOYSA-N
MW324.78 g/mol
LogP4.87
Rot. Bonds3

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

6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 66078623) has the molecular formula C15H11ClF2N2S and a molecular weight of 324.78 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID66078623
Molecular FormulaC15H11ClF2N2S
Molecular Weight324.78 g/mol
Exact Mass324.03
IUPAC Name6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCc1ccccc1F
InChIInChI=1S/C15H11ClF2N2S/c16-10-7-13-14(8-12(10)18)20(15(21)19-13)6-5-9-3-1-2-4-11(9)17/h1-4,7-8H,5-6H2,(H,19,21)
InChIKeyDPJIORVAGAXSBS-UHFFFAOYSA-N
XLogP4.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008272
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 66078864
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
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-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405601
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66078281

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (CID 66078623) is 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CCc1ccccc1F.
What is the InChIKey of 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is DPJIORVAGAXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2S/c16-10-7-13-14(8-12(10)18)20(15(21)19-13)6-5-9-3-1-2-4-11(9)17/h1-4,7-8H,5-6H2,(H,19,21).
What are the key properties of 6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 324.78 g/mol, XLogP of 4.87, 3 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-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66078623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).