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

C12H14ClFN2S — CID 66079218

IUPAC6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H14ClFN2S/c1-4-12(2,3)16-10-6-8(14)7(13)5-9(10)15-11(16)17/h5-6H,4H2,1-3H3,(H,15,17)
InChIKeyLVBWBPORHXPFND-UHFFFAOYSA-N
MW272.78 g/mol
LogP4.64
Rot. Bonds2

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

6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 66079218) has the molecular formula C12H14ClFN2S and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID66079218
Molecular FormulaC12H14ClFN2S
Molecular Weight272.78 g/mol
Exact Mass272.06
IUPAC Name6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H14ClFN2S/c1-4-12(2,3)16-10-6-8(14)7(13)5-9(10)15-11(16)17/h5-6H,4H2,1-3H3,(H,15,17)
InChIKeyLVBWBPORHXPFND-UHFFFAOYSA-N
XLogP4.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65346985
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328854
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462845
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-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (CID 66079218) is 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is CCC(C)(C)n1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is LVBWBPORHXPFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2S/c1-4-12(2,3)16-10-6-8(14)7(13)5-9(10)15-11(16)17/h5-6H,4H2,1-3H3,(H,15,17).
What are the key properties of 6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 272.78 g/mol, XLogP of 4.64, 2 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-methylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66079218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).