(5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C11H13N3OS — CID 50853846

IUPAC(5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)n1ccc(/C=C2\NC(=S)NC2=O)c1
InChIInChI=1S/C11H13N3OS/c1-7(2)14-4-3-8(6-14)5-9-10(15)13-11(16)12-9/h3-7H,1-2H3,(H2,12,13,15,16)/b9-5-
InChIKeyDOOZOWZMQYVQEN-UITAMQMPSA-N
MW235.31 g/mol
LogP1.41
Rot. Bonds2

About (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 50853846) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID50853846
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name(5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)n1ccc(/C=C2\NC(=S)NC2=O)c1
InChIInChI=1S/C11H13N3OS/c1-7(2)14-4-3-8(6-14)5-9-10(15)13-11(16)12-9/h3-7H,1-2H3,(H2,12,13,15,16)/b9-5-
InChIKeyDOOZOWZMQYVQEN-UITAMQMPSA-N
XLogP1.41
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
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)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 50853846) is (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CC(C)n1ccc(/C=C2\NC(=S)NC2=O)c1.
What is the InChIKey of (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DOOZOWZMQYVQEN-UITAMQMPSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7(2)14-4-3-8(6-14)5-9-10(15)13-11(16)12-9/h3-7H,1-2H3,(H2,12,13,15,16)/b9-5-.
What are the key properties of (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 235.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 50853846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).