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

C4H3N3O3S — CID 54415670

IUPAC6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
SMILESO=C(O)c1nc(=S)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N3O3S/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
InChIKeyVXFQQQJTJPEFSM-UHFFFAOYSA-N
MW173.15 g/mol
LogP-0.47
Rot. Bonds1

About 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid

6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid (PubChem CID 54415670) has the molecular formula C4H3N3O3S and a molecular weight of 173.15 g/mol. Its IUPAC name is 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
PubChem CID54415670
Molecular FormulaC4H3N3O3S
Molecular Weight173.15 g/mol
Exact Mass172.99
IUPAC Name6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
SMILESO=C(O)c1nc(=S)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N3O3S/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
InChIKeyVXFQQQJTJPEFSM-UHFFFAOYSA-N
XLogP-0.47
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid 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

Oteracil
CID 4604
6-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid
CID 138570674
4,6-dioxo-(4,6-13C2,1,3,5-15N3)1H-1,3,5-triazine-2-carboxylic acid
CID 46782654
4,6-dioxo-(1,3,5-15N3)1H-1,3,5-triazine-2-carboxylic acid
CID 168445004

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid (CID 54415670) is 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid is O=C(O)c1nc(=S)[nH]c(=O)[nH]1.
What is the InChIKey of 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
The InChIKey is VXFQQQJTJPEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O3S/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11).
What are the key properties of 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid?
6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid has a molecular weight of 173.15 g/mol, XLogP of -0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-sulfanylidene-1H-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 54415670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).