4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione

C10H10F2N2S — CID 62531333

IUPAC4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione
SMILESCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C10H10F2N2S/c1-5(2)14-9-7(13-10(14)15)4-3-6(11)8(9)12/h3-5H,1-2H3,(H,13,15)
InChIKeyYBIQOXBBHZTKJF-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.56
Rot. Bonds1

About 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione

4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione (PubChem CID 62531333) has the molecular formula C10H10F2N2S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione
PubChem CID62531333
Molecular FormulaC10H10F2N2S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione
SMILESCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C10H10F2N2S/c1-5(2)14-9-7(13-10(14)15)4-3-6(11)8(9)12/h3-5H,1-2H3,(H,13,15)
InChIKeyYBIQOXBBHZTKJF-UHFFFAOYSA-N
XLogP3.56
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione (CID 62531333) is 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione is CC(C)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is YBIQOXBBHZTKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2S/c1-5(2)14-9-7(13-10(14)15)4-3-6(11)8(9)12/h3-5H,1-2H3,(H,13,15).
What are the key properties of 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 228.27 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 62531333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).