(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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Related Compounds

Rhodanine, 5-(4-pyridylmethylene)-
CID 1381461
Barbituric acid, 5-((2-pyridyl)methylene)-2-thio-
CID 2803132
(5Z)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-2-thioxoimidazolidin-4-one
CID 1924837
5-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxo-4-imidazolidinone
CID 879905
(5Z)-5-(pyridin-4-ylmethylidene)imidazolidine-2,4-dione
CID 5916342
5-(3-Pyridylmethylene)rhodanine
CID 1207357
3-phenyl-N-[(3-pyridinylamino)carbonothioyl]acrylamide
CID 874891
5-[(4-isopropylphenyl)methylene]-3-(3-pyridinylmethyl)-2-thioxotetrahydro-4H-imidazol-4-one
CID 1489912
(5E)-5-[(pyridin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 687246
(5E)-1-[(4-fluorophenyl)carbonyl]-5-(pyridin-3-ylmethylidene)-2-thioxoimidazolidin-4-one
CID 754562
5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 801147
(5E)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381460

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).