3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione

C17H16N2OS — CID 825435

IUPAC3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione
SMILESCOc1ccccc1-n1cc(-c2ccc(C)cc2)[nH]c1=S
InChIInChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)14-11-19(17(21)18-14)15-5-3-4-6-16(15)20-2/h3-11H,1-2H3,(H,18,21)
InChIKeyXNTCJOYWOBRSFN-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.52
Rot. Bonds3

About 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione

3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione (PubChem CID 825435) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione
PubChem CID825435
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione
SMILESCOc1ccccc1-n1cc(-c2ccc(C)cc2)[nH]c1=S
InChIInChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)14-11-19(17(21)18-14)15-5-3-4-6-16(15)20-2/h3-11H,1-2H3,(H,18,21)
InChIKeyXNTCJOYWOBRSFN-UHFFFAOYSA-N
XLogP4.52
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione (CID 825435) is 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione is COc1ccccc1-n1cc(-c2ccc(C)cc2)[nH]c1=S.
What is the InChIKey of 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione?
The InChIKey is XNTCJOYWOBRSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)14-11-19(17(21)18-14)15-5-3-4-6-16(15)20-2/h3-11H,1-2H3,(H,18,21).
What are the key properties of 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione?
3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione has a molecular weight of 296.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).