(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C11H12N2OS2 — CID 5400728

IUPAC(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIInChI=1S/C11H12N2OS2/c1-3-13-10(14)9(12-11(13)15)6-8-5-4-7(2)16-8/h4-6H,3H2,1-2H3,(H,12,15)/b9-6-
InChIKeyXTKQPAZINZWJOW-TWGQIWQCSA-N
MW252.36 g/mol
LogP2.13
Rot. Bonds2

About (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5400728) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID5400728
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIInChI=1S/C11H12N2OS2/c1-3-13-10(14)9(12-11(13)15)6-8-5-4-7(2)16-8/h4-6H,3H2,1-2H3,(H,12,15)/b9-6-
InChIKeyXTKQPAZINZWJOW-TWGQIWQCSA-N
XLogP2.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5400728) is (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XTKQPAZINZWJOW-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-3-13-10(14)9(12-11(13)15)6-8-5-4-7(2)16-8/h4-6H,3H2,1-2H3,(H,12,15)/b9-6-.
What are the key properties of (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5400728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).