(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C9H10N4OS — CID 17024978

IUPAC(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1c(/C=C2/NC(=S)NC2=O)cnn1C
InChIInChI=1S/C9H10N4OS/c1-5-6(4-10-13(5)2)3-7-8(14)12-9(15)11-7/h3-4H,1-2H3,(H2,11,12,14,15)/b7-3+
InChIKeyDGHJWVOAAIQQJJ-XVNBXDOJSA-N
MW222.27 g/mol
LogP0.07
Rot. Bonds1

About (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 17024978) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID17024978
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1c(/C=C2/NC(=S)NC2=O)cnn1C
InChIInChI=1S/C9H10N4OS/c1-5-6(4-10-13(5)2)3-7-8(14)12-9(15)11-7/h3-4H,1-2H3,(H2,11,12,14,15)/b7-3+
InChIKeyDGHJWVOAAIQQJJ-XVNBXDOJSA-N
XLogP0.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.07
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-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 17024978) is (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1c(/C=C2/NC(=S)NC2=O)cnn1C.
What is the InChIKey of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DGHJWVOAAIQQJJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-5-6(4-10-13(5)2)3-7-8(14)12-9(15)11-7/h3-4H,1-2H3,(H2,11,12,14,15)/b7-3+.
What are the key properties of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 222.27 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17024978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).