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

C6H7N2O3S- — CID 78424933

IUPAC3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
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)/p-1
InChIKeyKUXWRHDAVRASKI-UHFFFAOYSA-M
MW187.20 g/mol
LogP-2.11
Rot. Bonds3

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

3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate (PubChem CID 78424933) has the molecular formula C6H7N2O3S- and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate.

Molecular Properties

Compound Name3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
PubChem CID78424933
Molecular FormulaC6H7N2O3S-
Molecular Weight187.20 g/mol
Exact Mass187.02
IUPAC Name3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
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)/p-1
InChIKeyKUXWRHDAVRASKI-UHFFFAOYSA-M
XLogP-2.11
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-oxo-2-thioxo-4-imidazolidinepropanoic acid
CID 3487246
Hydantoin-5-propionate
CID 4443939
3-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanamide
CID 56950306
Bas 03182937
CID 3145946
2-Thioxo-imidazolidin-4-one-5-propanamide
CID 5374221
3-[(4R)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 790020
3-(5-Oxoimidazolidin-4-yl)propanoic acid
CID 67433882
3-[(4R)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 740822
3-[(4S)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 1810649
3-[(4S)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 1810650
3-(1-Methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
CID 4149053
3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 6926311

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
The IUPAC name of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate (CID 78424933) is 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate.
What is the SMILES notation for 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
The canonical SMILES for 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate is O=C([O-])CCC1NC(=S)NC1=O.
What is the InChIKey of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
The InChIKey is KUXWRHDAVRASKI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate?
3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate has a molecular weight of 187.20 g/mol, XLogP of -2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate is sourced from PubChem (CID 78424933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).