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

C7H9N2O3S- — CID 4149053

IUPAC3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
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)/p-1
InChIKeyHYVAOARZLXSLLL-UHFFFAOYSA-M
MW201.23 g/mol
LogP-1.77
Rot. Bonds3

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

3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate (PubChem CID 4149053) has the molecular formula C7H9N2O3S- and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate.

Molecular Properties

Compound Name3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
PubChem CID4149053
Molecular FormulaC7H9N2O3S-
Molecular Weight201.23 g/mol
Exact Mass201.03
IUPAC Name3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
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)/p-1
InChIKeyHYVAOARZLXSLLL-UHFFFAOYSA-M
XLogP-1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)propanoate?
The IUPAC name of 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate (CID 4149053) is 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate.
What is the SMILES notation for 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
The canonical SMILES for 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate is CN1C(=O)C(CCC(=O)[O-])NC1=S.
What is the InChIKey of 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
The InChIKey is HYVAOARZLXSLLL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate has a molecular weight of 201.23 g/mol, XLogP of -1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate is sourced from PubChem (CID 4149053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).