3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione

C11H8F2N2O2S — CID 81338890

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H8F2N2O2S/c1-6-5-14-10(18)15(6)7-2-3-8-9(4-7)17-11(12,13)16-8/h2-5H,1H3,(H,14,18)
InChIKeyLIXOELUVYRRJLP-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.16
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81338890) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione
PubChem CID81338890
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H8F2N2O2S/c1-6-5-14-10(18)15(6)7-2-3-8-9(4-7)17-11(12,13)16-8/h2-5H,1H3,(H,14,18)
InChIKeyLIXOELUVYRRJLP-UHFFFAOYSA-N
XLogP3.16
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione (CID 81338890) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is LIXOELUVYRRJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c1-6-5-14-10(18)15(6)7-2-3-8-9(4-7)17-11(12,13)16-8/h2-5H,1H3,(H,14,18).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 270.26 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81338890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).