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

C6H8N2O3S — CID 3145946

IUPAC3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1NC(=S)NC1=O
InChIInChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChIKeyKUXWRHDAVRASKI-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.78
Rot. Bonds3

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

3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid (PubChem CID 3145946) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
PubChem CID3145946
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1NC(=S)NC1=O
InChIInChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChIKeyKUXWRHDAVRASKI-UHFFFAOYSA-N
XLogP-0.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
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-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The IUPAC name of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid (CID 3145946) is 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid is O=C(O)CCC1NC(=S)NC1=O.
What is the InChIKey of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The InChIKey is KUXWRHDAVRASKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12).
What are the key properties of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid has a molecular weight of 188.21 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid is sourced from PubChem (CID 3145946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).