4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione

C16H14N2S — CID 4962103

IUPAC4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2S/c1-12-7-9-13(10-8-12)15-11-17-16(19)18(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,19)
InChIKeyGVSVUBISEJFHJQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.51
Rot. Bonds2

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

4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione (PubChem CID 4962103) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione
PubChem CID4962103
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2S/c1-12-7-9-13(10-8-12)15-11-17-16(19)18(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,19)
InChIKeyGVSVUBISEJFHJQ-UHFFFAOYSA-N
XLogP4.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.51
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 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione?
The IUPAC name of 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione (CID 4962103) is 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione is Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione?
The InChIKey is GVSVUBISEJFHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-12-7-9-13(10-8-12)15-11-17-16(19)18(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,19).
What are the key properties of 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione?
4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione has a molecular weight of 266.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 4962103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).