5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione

C7H9F3N2S — CID 81336329

IUPAC5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
SMILESCc1cn(CCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C7H9F3N2S/c1-5-4-12(6(13)11-5)3-2-7(8,9)10/h4H,2-3H2,1H3,(H,11,13)
InChIKeyRZNOUPGVJQVAHB-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.81
Rot. Bonds2

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

5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione (PubChem CID 81336329) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
PubChem CID81336329
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
SMILESCc1cn(CCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C7H9F3N2S/c1-5-4-12(6(13)11-5)3-2-7(8,9)10/h4H,2-3H2,1H3,(H,11,13)
InChIKeyRZNOUPGVJQVAHB-UHFFFAOYSA-N
XLogP2.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.81
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 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione (CID 81336329) is 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione is Cc1cn(CCC(F)(F)F)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The InChIKey is RZNOUPGVJQVAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-5-4-12(6(13)11-5)3-2-7(8,9)10/h4H,2-3H2,1H3,(H,11,13).
What are the key properties of 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione has a molecular weight of 210.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).