4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione

C8H11F3N2S — CID 115521523

IUPAC4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C8H11F3N2S/c1-6-5-12-7(14)13(6)4-2-3-8(9,10)11/h5H,2-4H2,1H3,(H,12,14)
InChIKeyJRCHFSCHSSVFDI-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.20
Rot. Bonds3

About 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione

4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (PubChem CID 115521523) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
PubChem CID115521523
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C8H11F3N2S/c1-6-5-12-7(14)13(6)4-2-3-8(9,10)11/h5H,2-4H2,1H3,(H,12,14)
InChIKeyJRCHFSCHSSVFDI-UHFFFAOYSA-N
XLogP3.20
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (CID 115521523) is 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The InChIKey is JRCHFSCHSSVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-6-5-12-7(14)13(6)4-2-3-8(9,10)11/h5H,2-4H2,1H3,(H,12,14).
What are the key properties of 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione has a molecular weight of 224.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115521523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).