4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione

C11H11FN2S — CID 81338745

IUPAC4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cccc(F)c1
InChIInChI=1S/C11H11FN2S/c1-2-9-7-13-11(15)14(9)10-5-3-4-8(12)6-10/h3-7H,2H2,1H3,(H,13,15)
InChIKeyNUPOVXZOISMHTA-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.24
Rot. Bonds2

About 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione

4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione (PubChem CID 81338745) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
PubChem CID81338745
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cccc(F)c1
InChIInChI=1S/C11H11FN2S/c1-2-9-7-13-11(15)14(9)10-5-3-4-8(12)6-10/h3-7H,2H2,1H3,(H,13,15)
InChIKeyNUPOVXZOISMHTA-UHFFFAOYSA-N
XLogP3.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.24
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-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione (CID 81338745) is 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1cccc(F)c1.
What is the InChIKey of 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione?
The InChIKey is NUPOVXZOISMHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c1-2-9-7-13-11(15)14(9)10-5-3-4-8(12)6-10/h3-7H,2H2,1H3,(H,13,15).
What are the key properties of 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione?
4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione has a molecular weight of 222.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81338745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).