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

C9H14N2O2S — CID 117224969

IUPAC3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C9H14N2O2S/c1-5(2)4-6-7(8(12)13)10-9(14)11(6)3/h5H,4H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyTVRJUYKKYIGGAW-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.98
Rot. Bonds3

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

3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224969) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224969
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C9H14N2O2S/c1-5(2)4-6-7(8(12)13)10-9(14)11(6)3/h5H,4H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyTVRJUYKKYIGGAW-UHFFFAOYSA-N
XLogP1.98
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.98
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-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224969) is 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid is CC(C)Cc1c(C(=O)O)[nH]c(=S)n1C.
What is the InChIKey of 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is TVRJUYKKYIGGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5(2)4-6-7(8(12)13)10-9(14)11(6)3/h5H,4H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).