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

C5H4N2O2S — CID 91264717

IUPAC(2,5-dihydroxypyrrol-1-yl) thiocyanate
SMILESN#CSn1c(O)ccc1O
InChIInChI=1S/C5H4N2O2S/c6-3-10-7-4(8)1-2-5(7)9/h1-2,8-9H
InChIKeyNMVURVFBHJVFJT-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.88
Rot. Bonds1

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

(2,5-dihydroxypyrrol-1-yl) thiocyanate (PubChem CID 91264717) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) thiocyanate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) thiocyanate
PubChem CID91264717
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Name(2,5-dihydroxypyrrol-1-yl) thiocyanate
SMILESN#CSn1c(O)ccc1O
InChIInChI=1S/C5H4N2O2S/c6-3-10-7-4(8)1-2-5(7)9/h1-2,8-9H
InChIKeyNMVURVFBHJVFJT-UHFFFAOYSA-N
XLogP0.88
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-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

Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1H-pyrrole-2,5-diol
CID 53710320
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) thiocyanate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) thiocyanate (CID 91264717) is (2,5-dihydroxypyrrol-1-yl) thiocyanate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) thiocyanate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) thiocyanate is N#CSn1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) thiocyanate?
The InChIKey is NMVURVFBHJVFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c6-3-10-7-4(8)1-2-5(7)9/h1-2,8-9H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) thiocyanate?
(2,5-dihydroxypyrrol-1-yl) thiocyanate has a molecular weight of 156.17 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) thiocyanate is sourced from PubChem (CID 91264717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).