3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

C7H10N2O3S — CID 3487246

IUPAC3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESCN1C(=O)C(CCC(=O)O)NC1=S
InChIInChI=1S/C7H10N2O3S/c1-9-6(12)4(8-7(9)13)2-3-5(10)11/h4H,2-3H2,1H3,(H,8,13)(H,10,11)
InChIKeyHYVAOARZLXSLLL-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.43
Rot. Bonds3

About 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid (PubChem CID 3487246) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
PubChem CID3487246
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESCN1C(=O)C(CCC(=O)O)NC1=S
InChIInChI=1S/C7H10N2O3S/c1-9-6(12)4(8-7(9)13)2-3-5(10)11/h4H,2-3H2,1H3,(H,8,13)(H,10,11)
InChIKeyHYVAOARZLXSLLL-UHFFFAOYSA-N
XLogP-0.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.43
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-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid (CID 3487246) is 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid is CN1C(=O)C(CCC(=O)O)NC1=S.
What is the InChIKey of 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The InChIKey is HYVAOARZLXSLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-9-6(12)4(8-7(9)13)2-3-5(10)11/h4H,2-3H2,1H3,(H,8,13)(H,10,11).
What are the key properties of 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid has a molecular weight of 202.23 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid is sourced from PubChem (CID 3487246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).