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

C9H6ClF3N2S — CID 115407761

IUPAC6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CC(F)F
InChIInChI=1S/C9H6ClF3N2S/c10-4-1-6-7(2-5(4)11)15(3-8(12)13)9(16)14-6/h1-2,8H,3H2,(H,14,16)
InChIKeyLXTOWNUPYTYHOO-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.76
Rot. Bonds2

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

6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 115407761) has the molecular formula C9H6ClF3N2S and a molecular weight of 266.68 g/mol. Its IUPAC name is 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID115407761
Molecular FormulaC9H6ClF3N2S
Molecular Weight266.68 g/mol
Exact Mass265.99
IUPAC Name6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CC(F)F
InChIInChI=1S/C9H6ClF3N2S/c10-4-1-6-7(2-5(4)11)15(3-8(12)13)9(16)14-6/h1-2,8H,3H2,(H,14,16)
InChIKeyLXTOWNUPYTYHOO-UHFFFAOYSA-N
XLogP3.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.76
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

6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 66079241
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
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
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66078238

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione (CID 115407761) is 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CC(F)F.
What is the InChIKey of 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is LXTOWNUPYTYHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2S/c10-4-1-6-7(2-5(4)11)15(3-8(12)13)9(16)14-6/h1-2,8H,3H2,(H,14,16).
What are the key properties of 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 266.68 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115407761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).