sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one

C4H3IN2NaOS+ — CID 21150651

IUPACsodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1I.[Na+]
InChIInChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);/q;+1
InChIKeyIOCJWKUNNXDZIX-UHFFFAOYSA-N
MW277.04 g/mol
LogP-1.96
Rot. Bonds

About sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one

sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 21150651) has the molecular formula C4H3IN2NaOS+ and a molecular weight of 277.04 g/mol. Its IUPAC name is sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Namesodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID21150651
Molecular FormulaC4H3IN2NaOS+
Molecular Weight277.04 g/mol
Exact Mass276.89
IUPAC Namesodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1I.[Na+]
InChIInChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);/q;+1
InChIKeyIOCJWKUNNXDZIX-UHFFFAOYSA-N
XLogP-1.96
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.04
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one 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 sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one (CID 21150651) is sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1I.[Na+].
What is the InChIKey of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IOCJWKUNNXDZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);/q;+1.
What are the key properties of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 277.04 g/mol, XLogP of -1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 21150651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).