3-(3-fluorophenyl)-1H-benzimidazole-2-thione

C13H9FN2S — CID 29067670

IUPAC3-(3-fluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(-n2c(=S)[nH]c3ccccc32)c1
InChIInChI=1S/C13H9FN2S/c14-9-4-3-5-10(8-9)16-12-7-2-1-6-11(12)15-13(16)17/h1-8H,(H,15,17)
InChIKeyURWCMODGBYRFBH-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.83
Rot. Bonds1

About 3-(3-fluorophenyl)-1H-benzimidazole-2-thione

3-(3-fluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 29067670) has the molecular formula C13H9FN2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1H-benzimidazole-2-thione
PubChem CID29067670
Molecular FormulaC13H9FN2S
Molecular Weight244.29 g/mol
Exact Mass244.05
IUPAC Name3-(3-fluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(-n2c(=S)[nH]c3ccccc32)c1
InChIInChI=1S/C13H9FN2S/c14-9-4-3-5-10(8-9)16-12-7-2-1-6-11(12)15-13(16)17/h1-8H,(H,15,17)
InChIKeyURWCMODGBYRFBH-UHFFFAOYSA-N
XLogP3.83
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.83
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-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-fluorophenyl)-1H-benzimidazole-2-thione (CID 29067670) is 3-(3-fluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-fluorophenyl)-1H-benzimidazole-2-thione is Fc1cccc(-n2c(=S)[nH]c3ccccc32)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is URWCMODGBYRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2S/c14-9-4-3-5-10(8-9)16-12-7-2-1-6-11(12)15-13(16)17/h1-8H,(H,15,17).
What are the key properties of 3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
3-(3-fluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 244.29 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 29067670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).