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

C9H13F3N2S — CID 115521526

IUPAC5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCc1cn(CCCCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C9H13F3N2S/c1-7-6-14(8(15)13-7)5-3-2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyWACPQVCPAUPPAG-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.59
Rot. Bonds4

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

5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (PubChem CID 115521526) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
PubChem CID115521526
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCc1cn(CCCCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C9H13F3N2S/c1-7-6-14(8(15)13-7)5-3-2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyWACPQVCPAUPPAG-UHFFFAOYSA-N
XLogP3.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.59
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 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (CID 115521526) is 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is Cc1cn(CCCCC(F)(F)F)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The InChIKey is WACPQVCPAUPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-7-6-14(8(15)13-7)5-3-2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,15).
What are the key properties of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione has a molecular weight of 238.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115521526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).