4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

C9H12F4N2S — CID 106290526

IUPAC4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC(F)(F)C(F)F
InChIInChI=1S/C9H12F4N2S/c1-5(2)6-3-14-8(16)15(6)4-9(12,13)7(10)11/h3,5,7H,4H2,1-2H3,(H,14,16)
InChIKeyJUDIRJQRGDGSNN-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.57
Rot. Bonds4

About 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (PubChem CID 106290526) has the molecular formula C9H12F4N2S and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
PubChem CID106290526
Molecular FormulaC9H12F4N2S
Molecular Weight256.27 g/mol
Exact Mass256.07
IUPAC Name4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC(F)(F)C(F)F
InChIInChI=1S/C9H12F4N2S/c1-5(2)6-3-14-8(16)15(6)4-9(12,13)7(10)11/h3,5,7H,4H2,1-2H3,(H,14,16)
InChIKeyJUDIRJQRGDGSNN-UHFFFAOYSA-N
XLogP3.57
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.57
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 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (CID 106290526) is 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC(F)(F)C(F)F.
What is the InChIKey of 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The InChIKey is JUDIRJQRGDGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N2S/c1-5(2)6-3-14-8(16)15(6)4-9(12,13)7(10)11/h3,5,7H,4H2,1-2H3,(H,14,16).
What are the key properties of 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione has a molecular weight of 256.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106290526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).