sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one

C4H2IN2NaOS — CID 76963818

IUPACsodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one
SMILESO=c1[n-]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/p-1
InChIKeyIOCJWKUNNXDZIX-UHFFFAOYSA-M
MW276.03 g/mol
LogP-2.33
Rot. Bonds

About sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one

sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one (PubChem CID 76963818) has the molecular formula C4H2IN2NaOS and a molecular weight of 276.03 g/mol. Its IUPAC name is sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one.

Molecular Properties

Compound Namesodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one
PubChem CID76963818
Molecular FormulaC4H2IN2NaOS
Molecular Weight276.03 g/mol
Exact Mass275.88
IUPAC Namesodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one
SMILESO=c1[n-]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/p-1
InChIKeyIOCJWKUNNXDZIX-UHFFFAOYSA-M
XLogP-2.33
TPSA46.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.03
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
The IUPAC name of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one (CID 76963818) is sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one.
What is the SMILES notation for sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
The canonical SMILES for sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one is O=c1[n-]c(=S)[nH]cc1I.[Na+].
What is the InChIKey of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
The InChIKey is IOCJWKUNNXDZIX-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one has a molecular weight of 276.03 g/mol, XLogP of -2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-3-id-4-one is sourced from PubChem (CID 76963818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).