4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione

C11H10F4N2S — CID 106290410

IUPAC4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CC(F)(F)C(F)F)c12
InChIInChI=1S/C11H10F4N2S/c1-6-3-2-4-7-8(6)17(10(18)16-7)5-11(14,15)9(12)13/h2-4,9H,5H2,1H3,(H,16,18)
InChIKeyVKRRIDHUTORADE-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.91
Rot. Bonds3

About 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione

4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione (PubChem CID 106290410) has the molecular formula C11H10F4N2S and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione
PubChem CID106290410
Molecular FormulaC11H10F4N2S
Molecular Weight278.27 g/mol
Exact Mass278.05
IUPAC Name4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CC(F)(F)C(F)F)c12
InChIInChI=1S/C11H10F4N2S/c1-6-3-2-4-7-8(6)17(10(18)16-7)5-11(14,15)9(12)13/h2-4,9H,5H2,1H3,(H,16,18)
InChIKeyVKRRIDHUTORADE-UHFFFAOYSA-N
XLogP3.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
CID 104763013
5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106290431
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
7-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106290389
N,N-dimethyl-2-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 113333924
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 115551850
4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551591
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551819
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551790
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106105635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione (CID 106290410) is 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CC(F)(F)C(F)F)c12.
What is the InChIKey of 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione?
The InChIKey is VKRRIDHUTORADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2S/c1-6-3-2-4-7-8(6)17(10(18)16-7)5-11(14,15)9(12)13/h2-4,9H,5H2,1H3,(H,16,18).
What are the key properties of 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione?
4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione has a molecular weight of 278.27 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106290410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).