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

C14H11F2N3S — CID 62532024

IUPAC4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCc3cccnc3)c2c1F
InChIInChI=1S/C14H11F2N3S/c15-10-3-4-11-13(12(10)16)19(14(20)18-11)7-5-9-2-1-6-17-8-9/h1-4,6,8H,5,7H2,(H,18,20)
InChIKeyQHPXFDNNFKVXJB-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.61
Rot. Bonds3

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

4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 62532024) has the molecular formula C14H11F2N3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
PubChem CID62532024
Molecular FormulaC14H11F2N3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCc3cccnc3)c2c1F
InChIInChI=1S/C14H11F2N3S/c15-10-3-4-11-13(12(10)16)19(14(20)18-11)7-5-9-2-1-6-17-8-9/h1-4,6,8H,5,7H2,(H,18,20)
InChIKeyQHPXFDNNFKVXJB-UHFFFAOYSA-N
XLogP3.61
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 62532190
6,7-difluoro-1-(2-pyridin-3-ylethyl)benzimidazol-2-amine
CID 62532411
6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66078238
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62532372
5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
CID 81334784
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
1-(2-pyridin-3-ylethyl)-2-sulfanylidenepyrimidin-4-one
CID 62403614
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione (CID 62532024) is 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(CCc3cccnc3)c2c1F.
What is the InChIKey of 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is QHPXFDNNFKVXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3S/c15-10-3-4-11-13(12(10)16)19(14(20)18-11)7-5-9-2-1-6-17-8-9/h1-4,6,8H,5,7H2,(H,18,20).
What are the key properties of 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 291.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62532024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).