3-acetyl-2-sulfanylideneimidazolidin-4-one

C5H6N2O2S — CID 11217391

IUPAC3-acetyl-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=O)CNC1=S
InChIInChI=1S/C5H6N2O2S/c1-3(8)7-4(9)2-6-5(7)10/h2H2,1H3,(H,6,10)
InChIKeyQTZAQHCBPSRNGW-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.75
Rot. Bonds

About 3-acetyl-2-sulfanylideneimidazolidin-4-one

3-acetyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 11217391) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 3-acetyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-acetyl-2-sulfanylideneimidazolidin-4-one
PubChem CID11217391
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name3-acetyl-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=O)CNC1=S
InChIInChI=1S/C5H6N2O2S/c1-3(8)7-4(9)2-6-5(7)10/h2H2,1H3,(H,6,10)
InChIKeyQTZAQHCBPSRNGW-UHFFFAOYSA-N
XLogP-0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
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-acetyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-acetyl-2-sulfanylideneimidazolidin-4-one (CID 11217391) is 3-acetyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-acetyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-acetyl-2-sulfanylideneimidazolidin-4-one is CC(=O)N1C(=O)CNC1=S.
What is the InChIKey of 3-acetyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QTZAQHCBPSRNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-3(8)7-4(9)2-6-5(7)10/h2H2,1H3,(H,6,10).
What are the key properties of 3-acetyl-2-sulfanylideneimidazolidin-4-one?
3-acetyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 158.18 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11217391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).