3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde

C6H8N2O2S — CID 42597770

IUPAC3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde
SMILESCC(=O)N1CCN(C=O)C1=S
InChIInChI=1S/C6H8N2O2S/c1-5(10)8-3-2-7(4-9)6(8)11/h4H,2-3H2,1H3
InChIKeySTXQLUZEAXTAJO-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.41
Rot. Bonds1

About 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde

3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde (PubChem CID 42597770) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde
PubChem CID42597770
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde
SMILESCC(=O)N1CCN(C=O)C1=S
InChIInChI=1S/C6H8N2O2S/c1-5(10)8-3-2-7(4-9)6(8)11/h4H,2-3H2,1H3
InChIKeySTXQLUZEAXTAJO-UHFFFAOYSA-N
XLogP-0.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde?
The IUPAC name of 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde (CID 42597770) is 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde.
What is the SMILES notation for 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde?
The canonical SMILES for 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde is CC(=O)N1CCN(C=O)C1=S.
What is the InChIKey of 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde?
The InChIKey is STXQLUZEAXTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-5(10)8-3-2-7(4-9)6(8)11/h4H,2-3H2,1H3.
What are the key properties of 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde?
3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde has a molecular weight of 172.21 g/mol, XLogP of -0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-sulfanylideneimidazolidine-1-carbaldehyde is sourced from PubChem (CID 42597770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).