3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione

C10H8ClFN2S — CID 81334555

IUPAC3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2ccc(Cl)c(F)c2)c(=S)[nH]1
InChIInChI=1S/C10H8ClFN2S/c1-6-5-14(10(15)13-6)7-2-3-8(11)9(12)4-7/h2-5H,1H3,(H,13,15)
InChIKeyVLNOCKUAHYGMPI-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.64
Rot. Bonds1

About 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione

3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81334555) has the molecular formula C10H8ClFN2S and a molecular weight of 242.71 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81334555
Molecular FormulaC10H8ClFN2S
Molecular Weight242.71 g/mol
Exact Mass242.01
IUPAC Name3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2ccc(Cl)c(F)c2)c(=S)[nH]1
InChIInChI=1S/C10H8ClFN2S/c1-6-5-14(10(15)13-6)7-2-3-8(11)9(12)4-7/h2-5H,1H3,(H,13,15)
InChIKeyVLNOCKUAHYGMPI-UHFFFAOYSA-N
XLogP3.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.64
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-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione (CID 81334555) is 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione is Cc1cn(-c2ccc(Cl)c(F)c2)c(=S)[nH]1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is VLNOCKUAHYGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2S/c1-6-5-14(10(15)13-6)7-2-3-8(11)9(12)4-7/h2-5H,1H3,(H,13,15).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione?
3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 242.71 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).