(2,5-dioxopyrrolidin-1-yl) thiocyanate

C5H4N2O2S — CID 24888080

IUPAC(2,5-dioxopyrrolidin-1-yl) thiocyanate
SMILESN#CSN1C(=O)CCC1=O
InChIInChI=1S/C5H4N2O2S/c6-3-10-7-4(8)1-2-5(7)9/h1-2H2
InChIKeyWHIBSDNTONPLBC-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.26
Rot. Bonds1

About (2,5-dioxopyrrolidin-1-yl) thiocyanate

(2,5-dioxopyrrolidin-1-yl) thiocyanate (PubChem CID 24888080) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) thiocyanate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) thiocyanate
PubChem CID24888080
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Name(2,5-dioxopyrrolidin-1-yl) thiocyanate
SMILESN#CSN1C(=O)CCC1=O
InChIInChI=1S/C5H4N2O2S/c6-3-10-7-4(8)1-2-5(7)9/h1-2H2
InChIKeyWHIBSDNTONPLBC-UHFFFAOYSA-N
XLogP0.26
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) thiocyanate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) thiocyanate (CID 24888080) is (2,5-dioxopyrrolidin-1-yl) thiocyanate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) thiocyanate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) thiocyanate is N#CSN1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) thiocyanate?
The InChIKey is WHIBSDNTONPLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c6-3-10-7-4(8)1-2-5(7)9/h1-2H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) thiocyanate?
(2,5-dioxopyrrolidin-1-yl) thiocyanate has a molecular weight of 156.17 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) thiocyanate is sourced from PubChem (CID 24888080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).