sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate

C13H19N2NaO2S — CID 137321619

IUPACsodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate
SMILESC=CCC1(C(C)CCC)C(=O)N=C([S-])N(C)C1=O.[Na+]
InChIInChI=1S/C13H20N2O2S.Na/c1-5-7-9(3)13(8-6-2)10(16)14-12(18)15(4)11(13)17;/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18);/q;+1/p-1
InChIKeyMCHBXLVNDNWGHJ-UHFFFAOYSA-M
MW290.36 g/mol
LogP-1.11
Rot. Bonds5

About sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate

sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate (PubChem CID 137321619) has the molecular formula C13H19N2NaO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate
PubChem CID137321619
Molecular FormulaC13H19N2NaO2S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Namesodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate
SMILESC=CCC1(C(C)CCC)C(=O)N=C([S-])N(C)C1=O.[Na+]
InChIInChI=1S/C13H20N2O2S.Na/c1-5-7-9(3)13(8-6-2)10(16)14-12(18)15(4)11(13)17;/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18);/q;+1/p-1
InChIKeyMCHBXLVNDNWGHJ-UHFFFAOYSA-M
XLogP-1.11
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 71749338
5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
CID 3867239
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid
CID 10706919
1-methyl-5-pentan-3-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24834054
5-ethyl-5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101366282
sodium 5-(1-ethylsulfanylethyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
CID 23703869
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
5-[(2R)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 76959567
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
CID 67259415

Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate?
The IUPAC name of sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate (CID 137321619) is sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate.
What is the SMILES notation for sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate?
The canonical SMILES for sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate is C=CCC1(C(C)CCC)C(=O)N=C([S-])N(C)C1=O.[Na+].
What is the InChIKey of sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate?
The InChIKey is MCHBXLVNDNWGHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N2O2S.Na/c1-5-7-9(3)13(8-6-2)10(16)14-12(18)15(4)11(13)17;/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18);/q;+1/p-1.
What are the key properties of sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate?
sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate has a molecular weight of 290.36 g/mol, XLogP of -1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate is sourced from PubChem (CID 137321619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).