3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione

C17H16N2S — CID 4961577

IUPAC3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)c(C)c1
InChIInChI=1S/C17H16N2S/c1-12-8-9-15(13(2)10-12)19-16(11-18-17(19)20)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,20)
InChIKeyITHHYOONFRHLIQ-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.82
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione

3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 4961577) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID4961577
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)c(C)c1
InChIInChI=1S/C17H16N2S/c1-12-8-9-15(13(2)10-12)19-16(11-18-17(19)20)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,20)
InChIKeyITHHYOONFRHLIQ-UHFFFAOYSA-N
XLogP4.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.82
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-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione (CID 4961577) is 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione is Cc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is ITHHYOONFRHLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-8-9-15(13(2)10-12)19-16(11-18-17(19)20)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,20).
What are the key properties of 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione?
3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 280.40 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 4961577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).