sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate

C10H15N2NaO2S — CID 23703800

IUPACsodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate
SMILESCCC1(C(C)C)C(=O)N(C)C(=S)N=C1[O-].[Na+]
InChIInChI=1S/C10H16N2O2S.Na/c1-5-10(6(2)3)7(13)11-9(15)12(4)8(10)14;/h6H,5H2,1-4H3,(H,11,13,15);/q;+1/p-1
InChIKeyXIGIHCFWLJIBPZ-UHFFFAOYSA-M
MW250.30 g/mol
LogP-2.44
Rot. Bonds2

About sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate

sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate (PubChem CID 23703800) has the molecular formula C10H15N2NaO2S and a molecular weight of 250.30 g/mol. Its IUPAC name is sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Namesodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate
PubChem CID23703800
Molecular FormulaC10H15N2NaO2S
Molecular Weight250.30 g/mol
Exact Mass250.08
IUPAC Namesodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate
SMILESCCC1(C(C)C)C(=O)N(C)C(=S)N=C1[O-].[Na+]
InChIInChI=1S/C10H16N2O2S.Na/c1-5-10(6(2)3)7(13)11-9(15)12(4)8(10)14;/h6H,5H2,1-4H3,(H,11,13,15);/q;+1/p-1
InChIKeyXIGIHCFWLJIBPZ-UHFFFAOYSA-M
XLogP-2.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate (CID 23703800) is sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate is CCC1(C(C)C)C(=O)N(C)C(=S)N=C1[O-].[Na+].
What is the InChIKey of sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is XIGIHCFWLJIBPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O2S.Na/c1-5-10(6(2)3)7(13)11-9(15)12(4)8(10)14;/h6H,5H2,1-4H3,(H,11,13,15);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate?
sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 250.30 g/mol, XLogP of -2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 23703800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).