4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione

C12H12N2S — CID 856143

IUPAC4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C12H12N2S/c1-2-8-14-11(9-13-12(14)15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,15)
InChIKeyHTTGXBLUWOXTPY-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.40
Rot. Bonds3

About 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione

4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 856143) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID856143
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C12H12N2S/c1-2-8-14-11(9-13-12(14)15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,15)
InChIKeyHTTGXBLUWOXTPY-UHFFFAOYSA-N
XLogP3.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione (CID 856143) is 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is HTTGXBLUWOXTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-8-14-11(9-13-12(14)15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,15).
What are the key properties of 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione?
4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 216.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 856143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).