(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C15H12N2OS3 — CID 53261709

IUPAC(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C15H12N2OS3/c1-20-10-4-2-9(3-5-10)13-7-6-11(21-13)8-12-14(18)17-15(19)16-12/h2-8H,1H3,(H2,16,17,18,19)/b12-8+
InChIKeyOTBQUMUXECMUHW-XYOKQWHBSA-N
MW332.48 g/mol
LogP3.48
Rot. Bonds3

About (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 53261709) has the molecular formula C15H12N2OS3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID53261709
Molecular FormulaC15H12N2OS3
Molecular Weight332.48 g/mol
Exact Mass332.01
IUPAC Name(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C15H12N2OS3/c1-20-10-4-2-9(3-5-10)13-7-6-11(21-13)8-12-14(18)17-15(19)16-12/h2-8H,1H3,(H2,16,17,18,19)/b12-8+
InChIKeyOTBQUMUXECMUHW-XYOKQWHBSA-N
XLogP3.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
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)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 53261709) is (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CSc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OTBQUMUXECMUHW-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H12N2OS3/c1-20-10-4-2-9(3-5-10)13-7-6-11(21-13)8-12-14(18)17-15(19)16-12/h2-8H,1H3,(H2,16,17,18,19)/b12-8+.
What are the key properties of (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 332.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 53261709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).