(5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H13N3O2S — CID 122186450

IUPAC(5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)nc2)NC1=S
InChIInChI=1S/C12H13N3O2S/c1-3-15-11(16)9(14-12(15)18)6-8-4-5-10(17-2)13-7-8/h4-7H,3H2,1-2H3,(H,14,18)/b9-6+
InChIKeyUXTSQTSCKZRSKT-RMKNXTFCSA-N
MW263.32 g/mol
LogP1.17
Rot. Bonds3

About (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 122186450) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID122186450
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)nc2)NC1=S
InChIInChI=1S/C12H13N3O2S/c1-3-15-11(16)9(14-12(15)18)6-8-4-5-10(17-2)13-7-8/h4-7H,3H2,1-2H3,(H,14,18)/b9-6+
InChIKeyUXTSQTSCKZRSKT-RMKNXTFCSA-N
XLogP1.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 122186450) is (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OC)nc2)NC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UXTSQTSCKZRSKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-15-11(16)9(14-12(15)18)6-8-4-5-10(17-2)13-7-8/h4-7H,3H2,1-2H3,(H,14,18)/b9-6+.
What are the key properties of (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 263.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(6-methoxy-3-pyridinyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 122186450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).