sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate

C12H17N2NaO2S — CID 23716026

IUPACsodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESC=C(C)CC1(C(C)CC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O2S.Na/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16;/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyYALYDAULSCELCN-UHFFFAOYSA-M
MW276.34 g/mol
LogP-1.45
Rot. Bonds4

About sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate

sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate (PubChem CID 23716026) has the molecular formula C12H17N2NaO2S and a molecular weight of 276.34 g/mol. Its IUPAC name is sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
PubChem CID23716026
Molecular FormulaC12H17N2NaO2S
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Namesodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESC=C(C)CC1(C(C)CC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O2S.Na/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16;/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyYALYDAULSCELCN-UHFFFAOYSA-M
XLogP-1.45
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate (CID 23716026) is sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate is C=C(C)CC1(C(C)CC)C(=O)N=C([S-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
The InChIKey is YALYDAULSCELCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O2S.Na/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16;/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate has a molecular weight of 276.34 g/mol, XLogP of -1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 23716026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).