5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C12H13N3OS — CID 2829176

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN(C)c1ccc(C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C12H13N3OS/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)14-12(17)13-10/h3-7H,1-2H3,(H2,13,14,16,17)
InChIKeyJDEZMVXJIDKERE-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.10
Rot. Bonds2

About 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2829176) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2829176
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN(C)c1ccc(C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C12H13N3OS/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)14-12(17)13-10/h3-7H,1-2H3,(H2,13,14,16,17)
InChIKeyJDEZMVXJIDKERE-UHFFFAOYSA-N
XLogP1.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2829176) is 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CN(C)c1ccc(C=C2NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JDEZMVXJIDKERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)14-12(17)13-10/h3-7H,1-2H3,(H2,13,14,16,17).
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2829176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).