6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium

C4H3N4O2S+ — CID 5018450

IUPAC6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium
SMILESN#[N+]c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C4H2N4O2S/c5-8-1-2(9)6-4(11)7-3(1)10/h(H2-,6,7,9,10,11)/p+1
InChIKeyCBVKVSWCTHMGKJ-UHFFFAOYSA-O
MW171.16 g/mol
LogP0.62
Rot. Bonds

About 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium

6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium (PubChem CID 5018450) has the molecular formula C4H3N4O2S+ and a molecular weight of 171.16 g/mol. Its IUPAC name is 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium.

Molecular Properties

Compound Name6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium
PubChem CID5018450
Molecular FormulaC4H3N4O2S+
Molecular Weight171.16 g/mol
Exact Mass171.00
IUPAC Name6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium
SMILESN#[N+]c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C4H2N4O2S/c5-8-1-2(9)6-4(11)7-3(1)10/h(H2-,6,7,9,10,11)/p+1
InChIKeyCBVKVSWCTHMGKJ-UHFFFAOYSA-O
XLogP0.62
TPSA97.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium 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 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium?
The IUPAC name of 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium (CID 5018450) is 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium.
What is the SMILES notation for 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium?
The canonical SMILES for 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium is N#[N+]c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium?
The InChIKey is CBVKVSWCTHMGKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H2N4O2S/c5-8-1-2(9)6-4(11)7-3(1)10/h(H2-,6,7,9,10,11)/p+1.
What are the key properties of 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium?
6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium has a molecular weight of 171.16 g/mol, XLogP of 0.62, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-diazonium is sourced from PubChem (CID 5018450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).