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

C8H10N2O2S — CID 117224996

IUPAC4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(C2CC2)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C8H10N2O2S/c1-10-6(4-2-3-4)5(7(11)12)9-8(10)13/h4H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyHRSSBGXCULKEDL-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.66
Rot. Bonds2

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

4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224996) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224996
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(C2CC2)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C8H10N2O2S/c1-10-6(4-2-3-4)5(7(11)12)9-8(10)13/h4H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyHRSSBGXCULKEDL-UHFFFAOYSA-N
XLogP1.66
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.66
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-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224996) is 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cn1c(C2CC2)c(C(=O)O)[nH]c1=S.
What is the InChIKey of 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is HRSSBGXCULKEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-10-6(4-2-3-4)5(7(11)12)9-8(10)13/h4H,2-3H2,1H3,(H,9,13)(H,11,12).
What are the key properties of 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 198.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).