4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C10H16N2O2S — CID 117224970

IUPAC4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(CC(C)(C)C)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)5-6-7(8(13)14)11-9(15)12(6)4/h5H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyCSCHDVJMCPJTAH-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.37
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224970) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224970
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(CC(C)(C)C)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)5-6-7(8(13)14)11-9(15)12(6)4/h5H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyCSCHDVJMCPJTAH-UHFFFAOYSA-N
XLogP2.37
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.37
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-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224970) is 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cn1c(CC(C)(C)C)c(C(=O)O)[nH]c1=S.
What is the InChIKey of 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is CSCHDVJMCPJTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-10(2,3)5-6-7(8(13)14)11-9(15)12(6)4/h5H2,1-4H3,(H,11,15)(H,13,14).
What are the key properties of 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).