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

C8H11F3N2S — CID 115520777

IUPAC3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESFC(F)(F)CCCCn1cc[nH]c1=S
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)3-1-2-5-13-6-4-12-7(13)14/h4,6H,1-3,5H2,(H,12,14)
InChIKeyUCEDOOKTLVJROW-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.28
Rot. Bonds4

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

3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (PubChem CID 115520777) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
PubChem CID115520777
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESFC(F)(F)CCCCn1cc[nH]c1=S
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)3-1-2-5-13-6-4-12-7(13)14/h4,6H,1-3,5H2,(H,12,14)
InChIKeyUCEDOOKTLVJROW-UHFFFAOYSA-N
XLogP3.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.28
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'}

Analyze 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Pentyl-1,3-dihydro-2H-imidazole-2-thione
CID 4214085
1-hexyl-1,3-dihydro-2H-imidazole-2-thione
CID 64183878
3-(4-fluorocyclohexyl)-1H-imidazole-2-thione
CID 44558368
3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 63227229
3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105925725
3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290318
3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115520776
4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521528
3-(3-fluoropropyl)-1H-imidazole-2-thione
CID 130504367
3-(4-fluorobutyl)-1H-imidazole-2-thione
CID 130592977
3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione
CID 130719275
3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione
CID 131165920

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (CID 115520777) is 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is FC(F)(F)CCCCn1cc[nH]c1=S.
What is the InChIKey of 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The InChIKey is UCEDOOKTLVJROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)3-1-2-5-13-6-4-12-7(13)14/h4,6H,1-3,5H2,(H,12,14).
What are the key properties of 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione has a molecular weight of 224.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115520777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).