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

C10H15N2NaO2S — CID 23710500

IUPACsodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C10H16N2O2S.Na/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);/q;+1/p-1
InChIKeySLZHLQUFNFXTHB-UHFFFAOYSA-M
MW250.30 g/mol
LogP-2.01
Rot. Bonds3

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

sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate (PubChem CID 23710500) has the molecular formula C10H15N2NaO2S and a molecular weight of 250.30 g/mol. Its IUPAC name is sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
PubChem CID23710500
Molecular FormulaC10H15N2NaO2S
Molecular Weight250.30 g/mol
Exact Mass250.08
IUPAC Namesodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+]
InChIInChI=1S/C10H16N2O2S.Na/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);/q;+1/p-1
InChIKeySLZHLQUFNFXTHB-UHFFFAOYSA-M
XLogP-2.01
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-2.01
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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Related Compounds

CID 23676152
CID 23676152
CID 23665410
CID 23665410
CID 23690439
CID 23690439
CID 23689390
CID 23689390
CID 23681182
CID 23681182
CID 3867239
CID 3867239
CID 23703922
CID 23703922
CID 23715943
CID 23715943
CID 23715946
CID 23715946
CID 23716026
CID 23716026
CID 133064008
CID 133064008
CID 118541134
CID 118541134

Frequently Asked Questions

What is the IUPAC name of sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate (CID 23710500) is sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate is CCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The InChIKey is SLZHLQUFNFXTHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O2S.Na/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);/q;+1/p-1.
What are the key properties of sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
sodium 5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate has a molecular weight of 250.30 g/mol, XLogP of -2.01, 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 is sourced from PubChem (CID 23710500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).