3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione

C11H8ClF3N2S — CID 81335715

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2cc(C(F)(F)F)ccc2Cl)c(=S)[nH]1
InChIInChI=1S/C11H8ClF3N2S/c1-6-5-17(10(18)16-6)9-4-7(11(13,14)15)2-3-8(9)12/h2-5H,1H3,(H,16,18)
InChIKeyKETKECKITWNBQP-UHFFFAOYSA-N
MW292.71 g/mol
LogP4.52
Rot. Bonds1

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione

3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione (PubChem CID 81335715) has the molecular formula C11H8ClF3N2S and a molecular weight of 292.71 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione
PubChem CID81335715
Molecular FormulaC11H8ClF3N2S
Molecular Weight292.71 g/mol
Exact Mass292.00
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2cc(C(F)(F)F)ccc2Cl)c(=S)[nH]1
InChIInChI=1S/C11H8ClF3N2S/c1-6-5-17(10(18)16-6)9-4-7(11(13,14)15)2-3-8(9)12/h2-5H,1H3,(H,16,18)
InChIKeyKETKECKITWNBQP-UHFFFAOYSA-N
XLogP4.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-fluorophenyl)-5-methyl-1H-imidazole-2-thione
CID 81334555
5-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyridin-4-one
CID 82467328
1-[2-chloro-5-(trifluoromethyl)phenyl]-N,4-dimethylimidazol-2-amine
CID 106557943
3-(2-fluoro-5-methylphenyl)-5-methyl-1H-imidazole-2-thione
CID 81335140
3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione
CID 25220135
3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 66475849
1-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole
CID 159868733
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2036733
methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 68663445
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethylimidazol-2-amine
CID 106557968
4-methyl-3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81334646

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione (CID 81335715) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione is Cc1cn(-c2cc(C(F)(F)F)ccc2Cl)c(=S)[nH]1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is KETKECKITWNBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2S/c1-6-5-17(10(18)16-6)9-4-7(11(13,14)15)2-3-8(9)12/h2-5H,1H3,(H,16,18).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione?
3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 292.71 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).