4-(fluoromethyl)benzimidazole-2-thione

C8H5FN2S — CID 151831547

IUPAC4-(fluoromethyl)benzimidazole-2-thione
SMILESFCc1cccc2c1=NC(=S)N=2
InChIInChI=1S/C8H5FN2S/c9-4-5-2-1-3-6-7(5)11-8(12)10-6/h1-3H,4H2
InChIKeySETOICGVWKYMHQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.69
Rot. Bonds1

About 4-(fluoromethyl)benzimidazole-2-thione

4-(fluoromethyl)benzimidazole-2-thione (PubChem CID 151831547) has the molecular formula C8H5FN2S and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(fluoromethyl)benzimidazole-2-thione.

Molecular Properties

Compound Name4-(fluoromethyl)benzimidazole-2-thione
PubChem CID151831547
Molecular FormulaC8H5FN2S
Molecular Weight180.21 g/mol
Exact Mass180.02
IUPAC Name4-(fluoromethyl)benzimidazole-2-thione
SMILESFCc1cccc2c1=NC(=S)N=2
InChIInChI=1S/C8H5FN2S/c9-4-5-2-1-3-6-7(5)11-8(12)10-6/h1-3H,4H2
InChIKeySETOICGVWKYMHQ-UHFFFAOYSA-N
XLogP0.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(fluoromethyl)benzimidazole-2-thione?
The IUPAC name of 4-(fluoromethyl)benzimidazole-2-thione (CID 151831547) is 4-(fluoromethyl)benzimidazole-2-thione.
What is the SMILES notation for 4-(fluoromethyl)benzimidazole-2-thione?
The canonical SMILES for 4-(fluoromethyl)benzimidazole-2-thione is FCc1cccc2c1=NC(=S)N=2.
What is the InChIKey of 4-(fluoromethyl)benzimidazole-2-thione?
The InChIKey is SETOICGVWKYMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2S/c9-4-5-2-1-3-6-7(5)11-8(12)10-6/h1-3H,4H2.
What are the key properties of 4-(fluoromethyl)benzimidazole-2-thione?
4-(fluoromethyl)benzimidazole-2-thione has a molecular weight of 180.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)benzimidazole-2-thione is sourced from PubChem (CID 151831547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).