3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione

C12H13FN2S — CID 81334671

IUPAC3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)c2ccccc2F)c(=S)[nH]1
InChIInChI=1S/C12H13FN2S/c1-8-7-15(12(16)14-8)9(2)10-5-3-4-6-11(10)13/h3-7,9H,1-2H3,(H,14,16)
InChIKeyWGTJMDRYXMSJEP-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.60
Rot. Bonds2

About 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione

3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione (PubChem CID 81334671) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione
PubChem CID81334671
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)c2ccccc2F)c(=S)[nH]1
InChIInChI=1S/C12H13FN2S/c1-8-7-15(12(16)14-8)9(2)10-5-3-4-6-11(10)13/h3-7,9H,1-2H3,(H,14,16)
InChIKeyWGTJMDRYXMSJEP-UHFFFAOYSA-N
XLogP3.60
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.60
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-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione (CID 81334671) is 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione is Cc1cn(C(C)c2ccccc2F)c(=S)[nH]1.
What is the InChIKey of 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is WGTJMDRYXMSJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-8-7-15(12(16)14-8)9(2)10-5-3-4-6-11(10)13/h3-7,9H,1-2H3,(H,14,16).
What are the key properties of 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione?
3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 236.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).