sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one

C5H5N2NaOS — CID 23692763

IUPACsodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one
SMILESCc1cc(=O)[n-]c(=S)[nH]1.[Na+]
InChIInChI=1S/C5H6N2OS.Na/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1/p-1
InChIKeyKOXSMEKMHFMILE-UHFFFAOYSA-M
MW164.16 g/mol
LogP-2.63
Rot. Bonds

About sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one

sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one (PubChem CID 23692763) has the molecular formula C5H5N2NaOS and a molecular weight of 164.16 g/mol. Its IUPAC name is sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one.

Molecular Properties

Compound Namesodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one
PubChem CID23692763
Molecular FormulaC5H5N2NaOS
Molecular Weight164.16 g/mol
Exact Mass164.00
IUPAC Namesodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one
SMILESCc1cc(=O)[n-]c(=S)[nH]1.[Na+]
InChIInChI=1S/C5H6N2OS.Na/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1/p-1
InChIKeyKOXSMEKMHFMILE-UHFFFAOYSA-M
XLogP-2.63
TPSA46.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
The IUPAC name of sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one (CID 23692763) is sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one.
What is the SMILES notation for sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
The canonical SMILES for sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one is Cc1cc(=O)[n-]c(=S)[nH]1.[Na+].
What is the InChIKey of sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
The InChIKey is KOXSMEKMHFMILE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2OS.Na/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1/p-1.
What are the key properties of sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one?
sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one has a molecular weight of 164.16 g/mol, XLogP of -2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-3-id-4-one is sourced from PubChem (CID 23692763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).