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

C6H8F2N2OS — CID 115409368

IUPAC3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC(F)F
InChIInChI=1S/C6H8F2N2OS/c7-5(8)2-10-4(3-11)1-9-6(10)12/h1,5,11H,2-3H2,(H,9,12)
InChIKeyZCZMHNAHTAIKCV-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.30
Rot. Bonds3

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

3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 115409368) has the molecular formula C6H8F2N2OS and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID115409368
Molecular FormulaC6H8F2N2OS
Molecular Weight194.21 g/mol
Exact Mass194.03
IUPAC Name3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC(F)F
InChIInChI=1S/C6H8F2N2OS/c7-5(8)2-10-4(3-11)1-9-6(10)12/h1,5,11H,2-3H2,(H,9,12)
InChIKeyZCZMHNAHTAIKCV-UHFFFAOYSA-N
XLogP1.30
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.30
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 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 115409368) is 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is ZCZMHNAHTAIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2OS/c7-5(8)2-10-4(3-11)1-9-6(10)12/h1,5,11H,2-3H2,(H,9,12).
What are the key properties of 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 194.21 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115409368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).