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

C6H8N2O3S — CID 3849003

IUPAC2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)NC1=S
InChIInChI=1S/C6H8N2O3S/c1-8-5(11)3(2-4(9)10)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,9,10)
InChIKeyGRCYIUAJHMPVEH-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.82
Rot. Bonds2

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

2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid (PubChem CID 3849003) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
PubChem CID3849003
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)NC1=S
InChIInChI=1S/C6H8N2O3S/c1-8-5(11)3(2-4(9)10)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,9,10)
InChIKeyGRCYIUAJHMPVEH-UHFFFAOYSA-N
XLogP-0.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.82
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 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The IUPAC name of 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid (CID 3849003) is 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid is CN1C(=O)C(CC(=O)O)NC1=S.
What is the InChIKey of 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The InChIKey is GRCYIUAJHMPVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-8-5(11)3(2-4(9)10)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,9,10).
What are the key properties of 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid has a molecular weight of 188.21 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid is sourced from PubChem (CID 3849003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).