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

C8H11F3N2OS — CID 115522961

IUPAC4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C8H11F3N2OS/c9-8(10,11)2-1-3-13-6(5-14)4-12-7(13)15/h4,14H,1-3,5H2,(H,12,15)
InChIKeyJIDJAJYLHQIPDN-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.38
Rot. Bonds4

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

4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (PubChem CID 115522961) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
PubChem CID115522961
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C8H11F3N2OS/c9-8(10,11)2-1-3-13-6(5-14)4-12-7(13)15/h4,14H,1-3,5H2,(H,12,15)
InChIKeyJIDJAJYLHQIPDN-UHFFFAOYSA-N
XLogP2.38
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (CID 115522961) is 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CCCC(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The InChIKey is JIDJAJYLHQIPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c9-8(10,11)2-1-3-13-6(5-14)4-12-7(13)15/h4,14H,1-3,5H2,(H,12,15).
What are the key properties of 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione has a molecular weight of 240.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115522961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).