3-ethyl-4-phenyl-1H-imidazole-2-thione

C11H12N2S — CID 4962052

IUPAC3-ethyl-4-phenyl-1H-imidazole-2-thione
SMILESCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C11H12N2S/c1-2-13-10(8-12-11(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,14)
InChIKeyPQMVYAZFMXJQOM-UHFFFAOYSA-N
MW204.30 g/mol
LogP3.23
Rot. Bonds2

About 3-ethyl-4-phenyl-1H-imidazole-2-thione

3-ethyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 4962052) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-ethyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-phenyl-1H-imidazole-2-thione
PubChem CID4962052
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-ethyl-4-phenyl-1H-imidazole-2-thione
SMILESCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C11H12N2S/c1-2-13-10(8-12-11(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,14)
InChIKeyPQMVYAZFMXJQOM-UHFFFAOYSA-N
XLogP3.23
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 53.23
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-ethyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-ethyl-4-phenyl-1H-imidazole-2-thione (CID 4962052) is 3-ethyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-ethyl-4-phenyl-1H-imidazole-2-thione is CCn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 3-ethyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is PQMVYAZFMXJQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-2-13-10(8-12-11(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,14).
What are the key properties of 3-ethyl-4-phenyl-1H-imidazole-2-thione?
3-ethyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 204.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 4962052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).