3-(difluoromethyl)-1H-imidazole-2-thione

C4H4F2N2S — CID 174941081

IUPAC3-(difluoromethyl)-1H-imidazole-2-thione
SMILESFC(F)n1cc[nH]c1=S
InChIInChI=1S/C4H4F2N2S/c5-3(6)8-2-1-7-4(8)9/h1-3H,(H,7,9)
InChIKeyDSMNLGBFFIRPHW-UHFFFAOYSA-N
MW150.15 g/mol
LogP1.94
Rot. Bonds1

About 3-(difluoromethyl)-1H-imidazole-2-thione

3-(difluoromethyl)-1H-imidazole-2-thione (PubChem CID 174941081) has the molecular formula C4H4F2N2S and a molecular weight of 150.15 g/mol. Its IUPAC name is 3-(difluoromethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-1H-imidazole-2-thione
PubChem CID174941081
Molecular FormulaC4H4F2N2S
Molecular Weight150.15 g/mol
Exact Mass150.01
IUPAC Name3-(difluoromethyl)-1H-imidazole-2-thione
SMILESFC(F)n1cc[nH]c1=S
InChIInChI=1S/C4H4F2N2S/c5-3(6)8-2-1-7-4(8)9/h1-3H,(H,7,9)
InChIKeyDSMNLGBFFIRPHW-UHFFFAOYSA-N
XLogP1.94
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 51.94
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-(difluoromethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(difluoromethyl)-1H-imidazole-2-thione (CID 174941081) is 3-(difluoromethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(difluoromethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(difluoromethyl)-1H-imidazole-2-thione is FC(F)n1cc[nH]c1=S.
What is the InChIKey of 3-(difluoromethyl)-1H-imidazole-2-thione?
The InChIKey is DSMNLGBFFIRPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2S/c5-3(6)8-2-1-7-4(8)9/h1-3H,(H,7,9).
What are the key properties of 3-(difluoromethyl)-1H-imidazole-2-thione?
3-(difluoromethyl)-1H-imidazole-2-thione has a molecular weight of 150.15 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 174941081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).