5-acetyl-2-sulfanylideneimidazolidin-4-one

C5H6N2O2S — CID 87931135

IUPAC5-acetyl-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)C1NC(=S)NC1=O
InChIInChI=1S/C5H6N2O2S/c1-2(8)3-4(9)7-5(10)6-3/h3H,1H3,(H2,6,7,9,10)
InChIKeyVNJQOXNLRUSGMN-UHFFFAOYSA-N
MW158.18 g/mol
LogP-1.05
Rot. Bonds1

About 5-acetyl-2-sulfanylideneimidazolidin-4-one

5-acetyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 87931135) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 5-acetyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-acetyl-2-sulfanylideneimidazolidin-4-one
PubChem CID87931135
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name5-acetyl-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)C1NC(=S)NC1=O
InChIInChI=1S/C5H6N2O2S/c1-2(8)3-4(9)7-5(10)6-3/h3H,1H3,(H2,6,7,9,10)
InChIKeyVNJQOXNLRUSGMN-UHFFFAOYSA-N
XLogP-1.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-acetyl-2-sulfanylideneimidazolidin-4-one (CID 87931135) is 5-acetyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-acetyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-acetyl-2-sulfanylideneimidazolidin-4-one is CC(=O)C1NC(=S)NC1=O.
What is the InChIKey of 5-acetyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VNJQOXNLRUSGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-2(8)3-4(9)7-5(10)6-3/h3H,1H3,(H2,6,7,9,10).
What are the key properties of 5-acetyl-2-sulfanylideneimidazolidin-4-one?
5-acetyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 158.18 g/mol, XLogP of -1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87931135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).