3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione

C14H16F2N2S — CID 115508432

IUPAC3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3c(F)cc(F)cc32)C1C
InChIInChI=1S/C14H16F2N2S/c1-7-3-4-11(8(7)2)18-12-6-9(15)5-10(16)13(12)17-14(18)19/h5-8,11H,3-4H2,1-2H3,(H,17,19)
InChIKeyDCYAXWIELASXPL-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.58
Rot. Bonds1

About 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508432) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508432
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3c(F)cc(F)cc32)C1C
InChIInChI=1S/C14H16F2N2S/c1-7-3-4-11(8(7)2)18-12-6-9(15)5-10(16)13(12)17-14(18)19/h5-8,11H,3-4H2,1-2H3,(H,17,19)
InChIKeyDCYAXWIELASXPL-UHFFFAOYSA-N
XLogP4.58
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.58
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 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508432) is 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione is CC1CCC(n2c(=S)[nH]c3c(F)cc(F)cc32)C1C.
What is the InChIKey of 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is DCYAXWIELASXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-7-3-4-11(8(7)2)18-12-6-9(15)5-10(16)13(12)17-14(18)19/h5-8,11H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 282.36 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).