6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid

C4H3N3O2S — CID 138570674

IUPAC6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
SMILESO=C(O)c1ncnc(=S)[nH]1
InChIInChI=1S/C4H3N3O2S/c8-3(9)2-5-1-6-4(10)7-2/h1H,(H,8,9)(H,5,6,7,10)
InChIKeyFOLWHIRKQGLGPS-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.23
Rot. Bonds1

About 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid

6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid (PubChem CID 138570674) has the molecular formula C4H3N3O2S and a molecular weight of 157.15 g/mol. Its IUPAC name is 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
PubChem CID138570674
Molecular FormulaC4H3N3O2S
Molecular Weight157.15 g/mol
Exact Mass156.99
IUPAC Name6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
SMILESO=C(O)c1ncnc(=S)[nH]1
InChIInChI=1S/C4H3N3O2S/c8-3(9)2-5-1-6-4(10)7-2/h1H,(H,8,9)(H,5,6,7,10)
InChIKeyFOLWHIRKQGLGPS-UHFFFAOYSA-N
XLogP0.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-1H-1,3,5-triazine-2-carboxylic acid
CID 22764789
6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
CID 54415670

Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid (CID 138570674) is 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid is O=C(O)c1ncnc(=S)[nH]1.
What is the InChIKey of 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
The InChIKey is FOLWHIRKQGLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O2S/c8-3(9)2-5-1-6-4(10)7-2/h1H,(H,8,9)(H,5,6,7,10).
What are the key properties of 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid has a molecular weight of 157.15 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 138570674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).