3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one

C8H12N2O2S — CID 39855331

IUPAC3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)=C1NC(=S)N(CCO)C1=O
InChIInChI=1S/C8H12N2O2S/c1-5(2)6-7(12)10(3-4-11)8(13)9-6/h11H,3-4H2,1-2H3,(H,9,13)
InChIKeyKOAOWZJDQSNKDE-UHFFFAOYSA-N
MW200.26 g/mol
LogP-0.01
Rot. Bonds2

About 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one

3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one (PubChem CID 39855331) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one
PubChem CID39855331
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)=C1NC(=S)N(CCO)C1=O
InChIInChI=1S/C8H12N2O2S/c1-5(2)6-7(12)10(3-4-11)8(13)9-6/h11H,3-4H2,1-2H3,(H,9,13)
InChIKeyKOAOWZJDQSNKDE-UHFFFAOYSA-N
XLogP-0.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one (CID 39855331) is 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one is CC(C)=C1NC(=S)N(CCO)C1=O.
What is the InChIKey of 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KOAOWZJDQSNKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5(2)6-7(12)10(3-4-11)8(13)9-6/h11H,3-4H2,1-2H3,(H,9,13).
What are the key properties of 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one?
3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one has a molecular weight of 200.26 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 39855331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).