sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate

C11H17N2NaO2S — CID 90476454

IUPACsodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCCC1(CCC(C)C)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O2S.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyPKBLCJMYOKEVNM-UHFFFAOYSA-M
MW264.33 g/mol
LogP-1.62
Rot. Bonds4

About sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate

sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate (PubChem CID 90476454) has the molecular formula C11H17N2NaO2S and a molecular weight of 264.33 g/mol. Its IUPAC name is sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
PubChem CID90476454
Molecular FormulaC11H17N2NaO2S
Molecular Weight264.33 g/mol
Exact Mass264.09
IUPAC Namesodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCCC1(CCC(C)C)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O2S.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyPKBLCJMYOKEVNM-UHFFFAOYSA-M
XLogP-1.62
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate (CID 90476454) is sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate is CCC1(CCC(C)C)C(=O)N=C([S-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
The InChIKey is PKBLCJMYOKEVNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O2S.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate?
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate has a molecular weight of 264.33 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 90476454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).