3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione

C11H8ClF3N2S — CID 116700637

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3N2S/c1-6-5-16-10(18)17(6)9-3-7(11(13,14)15)2-8(12)4-9/h2-5H,1H3,(H,16,18)
InChIKeyWNDYPONYEZUFMD-UHFFFAOYSA-N
MW292.71 g/mol
LogP4.52
Rot. Bonds1

About 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione

3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 116700637) has the molecular formula C11H8ClF3N2S and a molecular weight of 292.71 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione
PubChem CID116700637
Molecular FormulaC11H8ClF3N2S
Molecular Weight292.71 g/mol
Exact Mass292.00
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3N2S/c1-6-5-16-10(18)17(6)9-3-7(11(13,14)15)2-8(12)4-9/h2-5H,1H3,(H,16,18)
InChIKeyWNDYPONYEZUFMD-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione (CID 116700637) is 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1-c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is WNDYPONYEZUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2S/c1-6-5-16-10(18)17(6)9-3-7(11(13,14)15)2-8(12)4-9/h2-5H,1H3,(H,16,18).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione?
3-[3-chloro-5-(trifluoromethyl)phenyl]-4-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-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 116700637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).