7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione

C14H12FN3S — CID 60790254

IUPAC7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
SMILESCC(c1cccnc1)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C14H12FN3S/c1-9(10-4-3-7-16-8-10)18-12-6-2-5-11(15)13(12)17-14(18)19/h2-9H,1H3,(H,17,19)
InChIKeyREUGYFIFSYFRBJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.84
Rot. Bonds2

About 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione

7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 60790254) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
PubChem CID60790254
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
SMILESCC(c1cccnc1)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C14H12FN3S/c1-9(10-4-3-7-16-8-10)18-12-6-2-5-11(15)13(12)17-14(18)19/h2-9H,1H3,(H,17,19)
InChIKeyREUGYFIFSYFRBJ-UHFFFAOYSA-N
XLogP3.84
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.84
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

6-fluoro-5-methoxy-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 63598387
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 79242526
3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290115
7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861
3-ethyl-1-methyl-6-(1-pyridin-3-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302146
7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 113477786
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306169
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione (CID 60790254) is 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione is CC(c1cccnc1)n1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is REUGYFIFSYFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-9(10-4-3-7-16-8-10)18-12-6-2-5-11(15)13(12)17-14(18)19/h2-9H,1H3,(H,17,19).
What are the key properties of 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione?
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 273.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 60790254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).