sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate

C10H17N2NaO3S — CID 133064008

IUPACsodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate
SMILESCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.O.[Na+]
InChIInChI=1S/C10H16N2O2S.Na.H2O/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);;1H2/q;+1;/p-1
InChIKeyAWXGFBKWQUXYIR-UHFFFAOYSA-M
MW268.31 g/mol
LogP-2.83
Rot. Bonds3

About sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate

sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate (PubChem CID 133064008) has the molecular formula C10H17N2NaO3S and a molecular weight of 268.31 g/mol. Its IUPAC name is sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate.

Molecular Properties

Compound Namesodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate
PubChem CID133064008
Molecular FormulaC10H17N2NaO3S
Molecular Weight268.31 g/mol
Exact Mass268.09
IUPAC Namesodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate
SMILESCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.O.[Na+]
InChIInChI=1S/C10H16N2O2S.Na.H2O/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);;1H2/q;+1;/p-1
InChIKeyAWXGFBKWQUXYIR-UHFFFAOYSA-M
XLogP-2.83
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-2.83
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'}

Analyze sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate?
The IUPAC name of sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate (CID 133064008) is sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate.
What is the SMILES notation for sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate?
The canonical SMILES for sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate is CCC(C)C1(CC)C(=O)N=C([S-])NC1=O.O.[Na+].
What is the InChIKey of sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate?
The InChIKey is AWXGFBKWQUXYIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O2S.Na.H2O/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);;1H2/q;+1;/p-1.
What are the key properties of sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate?
sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate has a molecular weight of 268.31 g/mol, XLogP of -2.83, 3 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-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate;hydrate is sourced from PubChem (CID 133064008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).