3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C13H14N2O2S — CID 117224963

IUPAC3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(Cc2c(C(=O)O)[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-8-3-5-9(6-4-8)7-10-11(12(16)17)14-13(18)15(10)2/h3-6H,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySYSAZUVGERYGKF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.68
Rot. Bonds3

About 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid

3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224963) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224963
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(Cc2c(C(=O)O)[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-8-3-5-9(6-4-8)7-10-11(12(16)17)14-13(18)15(10)2/h3-6H,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySYSAZUVGERYGKF-UHFFFAOYSA-N
XLogP2.68
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224963) is 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cc1ccc(Cc2c(C(=O)O)[nH]c(=S)n2C)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is SYSAZUVGERYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-3-5-9(6-4-8)7-10-11(12(16)17)14-13(18)15(10)2/h3-6H,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).