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

C6H7F3N2S — CID 81339612

IUPAC4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C6H7F3N2S/c1-4-2-10-5(12)11(4)3-6(7,8)9/h2H,3H2,1H3,(H,10,12)
InChIKeyNGXMWXPKNKEFOE-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.42
Rot. Bonds1

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

4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (PubChem CID 81339612) has the molecular formula C6H7F3N2S and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
PubChem CID81339612
Molecular FormulaC6H7F3N2S
Molecular Weight196.20 g/mol
Exact Mass196.03
IUPAC Name4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C6H7F3N2S/c1-4-2-10-5(12)11(4)3-6(7,8)9/h2H,3H2,1H3,(H,10,12)
InChIKeyNGXMWXPKNKEFOE-UHFFFAOYSA-N
XLogP2.42
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.42
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-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (CID 81339612) is 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The InChIKey is NGXMWXPKNKEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2S/c1-4-2-10-5(12)11(4)3-6(7,8)9/h2H,3H2,1H3,(H,10,12).
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione has a molecular weight of 196.20 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).