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

C11H17N2O2S- — CID 3867239

IUPAC5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
SMILESCCCC(C)C1(CC)C(=O)N=C([S-])NC1=O
InChIInChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1
InChIKeyIUJDSEJGGMCXSG-UHFFFAOYSA-M
MW241.34 g/mol
LogP1.38
Rot. Bonds4

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

5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate (PubChem CID 3867239) has the molecular formula C11H17N2O2S- and a molecular weight of 241.34 g/mol. Its IUPAC name is 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Name5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
PubChem CID3867239
Molecular FormulaC11H17N2O2S-
Molecular Weight241.34 g/mol
Exact Mass241.10
IUPAC Name5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
SMILESCCCC(C)C1(CC)C(=O)N=C([S-])NC1=O
InChIInChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1
InChIKeyIUJDSEJGGMCXSG-UHFFFAOYSA-M
XLogP1.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.38
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

(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 86308755
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
sodium;cyclopentanone;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 69041029
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70292605
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
CID 68953787
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 90476454

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate?
The IUPAC name of 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate (CID 3867239) is 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate.
What is the SMILES notation for 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate?
The canonical SMILES for 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate is CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.
What is the InChIKey of 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate?
The InChIKey is IUJDSEJGGMCXSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1.
What are the key properties of 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate?
5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate has a molecular weight of 241.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 3867239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).