4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione

C11H17F3N2S — CID 113327980

IUPAC4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C11H17F3N2S/c1-8(2)9-7-15-10(17)16(9)6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyLNCVNUVFXPHKIJ-UHFFFAOYSA-N
MW266.33 g/mol
LogP4.40
Rot. Bonds5

About 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione

4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (PubChem CID 113327980) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
PubChem CID113327980
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC Name4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C11H17F3N2S/c1-8(2)9-7-15-10(17)16(9)6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyLNCVNUVFXPHKIJ-UHFFFAOYSA-N
XLogP4.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (CID 113327980) is 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCCCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The InChIKey is LNCVNUVFXPHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c1-8(2)9-7-15-10(17)16(9)6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione has a molecular weight of 266.33 g/mol, XLogP of 4.40, 5 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-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 113327980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).