3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione

C6H9FN2S — CID 130504598

IUPAC3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCF
InChIInChI=1S/C6H9FN2S/c1-5-4-8-6(10)9(5)3-2-7/h4H,2-3H2,1H3,(H,8,10)
InChIKeyQRDWNBVBOFYGKC-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.82
Rot. Bonds2

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

3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 130504598) has the molecular formula C6H9FN2S and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione
PubChem CID130504598
Molecular FormulaC6H9FN2S
Molecular Weight160.22 g/mol
Exact Mass160.05
IUPAC Name3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCF
InChIInChI=1S/C6H9FN2S/c1-5-4-8-6(10)9(5)3-2-7/h4H,2-3H2,1H3,(H,8,10)
InChIKeyQRDWNBVBOFYGKC-UHFFFAOYSA-N
XLogP1.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.82
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 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione (CID 130504598) is 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCF.
What is the InChIKey of 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is QRDWNBVBOFYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2S/c1-5-4-8-6(10)9(5)3-2-7/h4H,2-3H2,1H3,(H,8,10).
What are the key properties of 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione?
3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 160.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 130504598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).