4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C7H10N2O2S — CID 66872701

IUPAC4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C7H10N2O2S/c1-3-4-5(6(10)11)8-7(12)9(4)2/h3H2,1-2H3,(H,8,12)(H,10,11)
InChIKeySXXIJOHLKBVKMX-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.34
Rot. Bonds2

About 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 66872701) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID66872701
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C7H10N2O2S/c1-3-4-5(6(10)11)8-7(12)9(4)2/h3H2,1-2H3,(H,8,12)(H,10,11)
InChIKeySXXIJOHLKBVKMX-UHFFFAOYSA-N
XLogP1.34
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.34
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 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 66872701) is 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is CCc1c(C(=O)O)[nH]c(=S)n1C.
What is the InChIKey of 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is SXXIJOHLKBVKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-3-4-5(6(10)11)8-7(12)9(4)2/h3H2,1-2H3,(H,8,12)(H,10,11).
What are the key properties of 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 186.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 66872701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).