3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

C6H6F4N2S — CID 106290318

IUPAC3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESFC(F)C(F)(F)Cn1cc[nH]c1=S
InChIInChI=1S/C6H6F4N2S/c7-4(8)6(9,10)3-12-2-1-11-5(12)13/h1-2,4H,3H2,(H,11,13)
InChIKeyPPLCXTPXMQQSSJ-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.45
Rot. Bonds3

About 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (PubChem CID 106290318) has the molecular formula C6H6F4N2S and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
PubChem CID106290318
Molecular FormulaC6H6F4N2S
Molecular Weight214.19 g/mol
Exact Mass214.02
IUPAC Name3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESFC(F)C(F)(F)Cn1cc[nH]c1=S
InChIInChI=1S/C6H6F4N2S/c7-4(8)6(9,10)3-12-2-1-11-5(12)13/h1-2,4H,3H2,(H,11,13)
InChIKeyPPLCXTPXMQQSSJ-UHFFFAOYSA-N
XLogP2.45
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (CID 106290318) is 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is FC(F)C(F)(F)Cn1cc[nH]c1=S.
What is the InChIKey of 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The InChIKey is PPLCXTPXMQQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4N2S/c7-4(8)6(9,10)3-12-2-1-11-5(12)13/h1-2,4H,3H2,(H,11,13).
What are the key properties of 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione has a molecular weight of 214.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106290318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).