sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate

C10H15N2NaO2S — CID 23715943

IUPACsodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCCCCC1(CC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C10H16N2O2S.Na/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyCCZLMCQIVCOCNB-UHFFFAOYSA-M
MW250.30 g/mol
LogP-1.86
Rot. Bonds4

About sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate

sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate (PubChem CID 23715943) has the molecular formula C10H15N2NaO2S and a molecular weight of 250.30 g/mol. Its IUPAC name is sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
PubChem CID23715943
Molecular FormulaC10H15N2NaO2S
Molecular Weight250.30 g/mol
Exact Mass250.08
IUPAC Namesodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCCCCC1(CC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C10H16N2O2S.Na/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyCCZLMCQIVCOCNB-UHFFFAOYSA-M
XLogP-1.86
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-1.86
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-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate 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-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate (CID 23715943) is sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate is CCCCC1(CC)C(=O)N=C([S-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The InChIKey is CCZLMCQIVCOCNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O2S.Na/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate has a molecular weight of 250.30 g/mol, XLogP of -1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butyl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 23715943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).