sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate

C12H17N2NaO2S — CID 23677058

IUPACsodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate
SMILESC=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O2S.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyLYZGJWXNOGIVQA-UHFFFAOYSA-M
MW276.34 g/mol
LogP-1.45
Rot. Bonds5

About sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate

sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate (PubChem CID 23677058) has the molecular formula C12H17N2NaO2S and a molecular weight of 276.34 g/mol. Its IUPAC name is sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate
PubChem CID23677058
Molecular FormulaC12H17N2NaO2S
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Namesodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate
SMILESC=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O2S.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyLYZGJWXNOGIVQA-UHFFFAOYSA-M
XLogP-1.45
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate (CID 23677058) is sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate is C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+].
What is the InChIKey of sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate?
The InChIKey is LYZGJWXNOGIVQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O2S.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate?
sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate has a molecular weight of 276.34 g/mol, XLogP of -1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dioxo-5-pentan-2-yl-5-prop-2-enyl-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 23677058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).