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

C9H14N2O2S — CID 117224973

IUPAC4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(C(C)(C)C)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)6-5(7(12)13)10-8(14)11(6)4/h1-4H3,(H,10,14)(H,12,13)
InChIKeyIXHFORRQFFSUMT-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.08
Rot. Bonds1

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

4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224973) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224973
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(C(C)(C)C)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)6-5(7(12)13)10-8(14)11(6)4/h1-4H3,(H,10,14)(H,12,13)
InChIKeyIXHFORRQFFSUMT-UHFFFAOYSA-N
XLogP2.08
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.08
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-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224973) is 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cn1c(C(C)(C)C)c(C(=O)O)[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is IXHFORRQFFSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)6-5(7(12)13)10-8(14)11(6)4/h1-4H3,(H,10,14)(H,12,13).
What are the key properties of 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).