4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one

C9H9N3OS — CID 20528395

IUPAC4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one
SMILESO=C1CSCC1/N=C/c1ncccn1
InChIInChI=1S/C9H9N3OS/c13-8-6-14-5-7(8)12-4-9-10-2-1-3-11-9/h1-4,7H,5-6H2/b12-4+
InChIKeyCWNCSRDEEQBYOW-UUILKARUSA-N
MW207.26 g/mol
LogP0.58
Rot. Bonds2

About 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one

4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one (PubChem CID 20528395) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one
PubChem CID20528395
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one
SMILESO=C1CSCC1/N=C/c1ncccn1
InChIInChI=1S/C9H9N3OS/c13-8-6-14-5-7(8)12-4-9-10-2-1-3-11-9/h1-4,7H,5-6H2/b12-4+
InChIKeyCWNCSRDEEQBYOW-UUILKARUSA-N
XLogP0.58
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one?
The IUPAC name of 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one (CID 20528395) is 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one is O=C1CSCC1/N=C/c1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one?
The InChIKey is CWNCSRDEEQBYOW-UUILKARUSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-8-6-14-5-7(8)12-4-9-10-2-1-3-11-9/h1-4,7H,5-6H2/b12-4+.
What are the key properties of 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one?
4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one has a molecular weight of 207.26 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethylideneamino)thiolan-3-one is sourced from PubChem (CID 20528395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).