4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione

C12H14N2O2S — CID 118671646

IUPAC4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(-c2c[nH]c(=S)n2C)c(OC)c1
InChIInChI=1S/C12H14N2O2S/c1-14-10(7-13-12(14)17)9-5-4-8(15-2)6-11(9)16-3/h4-7H,1-3H3,(H,13,17)
InChIKeyAJJPSXUQUKYMGB-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.77
Rot. Bonds3

About 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione

4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione (PubChem CID 118671646) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione
PubChem CID118671646
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(-c2c[nH]c(=S)n2C)c(OC)c1
InChIInChI=1S/C12H14N2O2S/c1-14-10(7-13-12(14)17)9-5-4-8(15-2)6-11(9)16-3/h4-7H,1-3H3,(H,13,17)
InChIKeyAJJPSXUQUKYMGB-UHFFFAOYSA-N
XLogP2.77
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione (CID 118671646) is 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione is COc1ccc(-c2c[nH]c(=S)n2C)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione?
The InChIKey is AJJPSXUQUKYMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-14-10(7-13-12(14)17)9-5-4-8(15-2)6-11(9)16-3/h4-7H,1-3H3,(H,13,17).
What are the key properties of 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione?
4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione has a molecular weight of 250.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 118671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).