4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione

C13H14F2N2S — CID 64688627

IUPAC4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3ccc(F)c(F)c32)CCCC1
InChIInChI=1S/C13H14F2N2S/c1-13(6-2-3-7-13)17-11-9(16-12(17)18)5-4-8(14)10(11)15/h4-5H,2-3,6-7H2,1H3,(H,16,18)
InChIKeyMRIXCYHXGHKLFF-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.27
Rot. Bonds1

About 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 64688627) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
PubChem CID64688627
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3ccc(F)c(F)c32)CCCC1
InChIInChI=1S/C13H14F2N2S/c1-13(6-2-3-7-13)17-11-9(16-12(17)18)5-4-8(14)10(11)15/h4-5H,2-3,6-7H2,1H3,(H,16,18)
InChIKeyMRIXCYHXGHKLFF-UHFFFAOYSA-N
XLogP4.27
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.27
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-(1-methylcyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione (CID 64688627) is 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione is CC1(n2c(=S)[nH]c3ccc(F)c(F)c32)CCCC1.
What is the InChIKey of 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is MRIXCYHXGHKLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-13(6-2-3-7-13)17-11-9(16-12(17)18)5-4-8(14)10(11)15/h4-5H,2-3,6-7H2,1H3,(H,16,18).
What are the key properties of 4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 268.33 g/mol, XLogP of 4.27, 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-(1-methylcyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 64688627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).