2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione

C12H14N2S — CID 22428536

IUPAC2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione
SMILESCCC1(C)N=C(c2ccccc2)C(=S)N1
InChIInChI=1S/C12H14N2S/c1-3-12(2)13-10(11(15)14-12)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyFMJDVBOKBKFVDW-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.53
Rot. Bonds2

About 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione

2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione (PubChem CID 22428536) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione
PubChem CID22428536
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione
SMILESCCC1(C)N=C(c2ccccc2)C(=S)N1
InChIInChI=1S/C12H14N2S/c1-3-12(2)13-10(11(15)14-12)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyFMJDVBOKBKFVDW-UHFFFAOYSA-N
XLogP2.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.53
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 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione?
The IUPAC name of 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione (CID 22428536) is 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione.
What is the SMILES notation for 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione?
The canonical SMILES for 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione is CCC1(C)N=C(c2ccccc2)C(=S)N1.
What is the InChIKey of 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione?
The InChIKey is FMJDVBOKBKFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-3-12(2)13-10(11(15)14-12)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione?
2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione has a molecular weight of 218.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-phenyl-1H-imidazole-5-thione is sourced from PubChem (CID 22428536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).