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

C7H8F4N2S — CID 106290529

IUPAC5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESCc1cn(CC(F)(F)C(F)F)c(=S)[nH]1
InChIInChI=1S/C7H8F4N2S/c1-4-2-13(6(14)12-4)3-7(10,11)5(8)9/h2,5H,3H2,1H3,(H,12,14)
InChIKeyXHMSKRIVLSGTTG-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.75
Rot. Bonds3

About 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (PubChem CID 106290529) has the molecular formula C7H8F4N2S and a molecular weight of 228.21 g/mol. Its IUPAC name is 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
PubChem CID106290529
Molecular FormulaC7H8F4N2S
Molecular Weight228.21 g/mol
Exact Mass228.03
IUPAC Name5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESCc1cn(CC(F)(F)C(F)F)c(=S)[nH]1
InChIInChI=1S/C7H8F4N2S/c1-4-2-13(6(14)12-4)3-7(10,11)5(8)9/h2,5H,3H2,1H3,(H,12,14)
InChIKeyXHMSKRIVLSGTTG-UHFFFAOYSA-N
XLogP2.75
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (CID 106290529) is 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is Cc1cn(CC(F)(F)C(F)F)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The InChIKey is XHMSKRIVLSGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4N2S/c1-4-2-13(6(14)12-4)3-7(10,11)5(8)9/h2,5H,3H2,1H3,(H,12,14).
What are the key properties of 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione has a molecular weight of 228.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106290529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).