(5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C9H7N3OS — CID 687245

IUPAC(5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cccnc1
InChIInChI=1S/C9H7N3OS/c13-8-7(11-9(14)12-8)4-6-2-1-3-10-5-6/h1-5H,(H2,11,12,13,14)/b7-4+
InChIKeyJXSHZRKKQXDPHT-QPJJXVBHSA-N
MW205.24 g/mol
LogP0.43
Rot. Bonds1

About (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 687245) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID687245
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name(5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cccnc1
InChIInChI=1S/C9H7N3OS/c13-8-7(11-9(14)12-8)4-6-2-1-3-10-5-6/h1-5H,(H2,11,12,13,14)/b7-4+
InChIKeyJXSHZRKKQXDPHT-QPJJXVBHSA-N
XLogP0.43
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 50.43
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 (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 687245) is (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1cccnc1.
What is the InChIKey of (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JXSHZRKKQXDPHT-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H7N3OS/c13-8-7(11-9(14)12-8)4-6-2-1-3-10-5-6/h1-5H,(H2,11,12,13,14)/b7-4+.
What are the key properties of (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 205.24 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 687245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).