ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate

C12H17N3O4S — CID 2822047

IUPACethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(C(N)=S)cn(C(C)C)c1=O
InChIInChI=1S/C12H17N3O4S/c1-4-19-9(16)6-15-11(17)8(10(13)20)5-14(7(2)3)12(15)18/h5,7H,4,6H2,1-3H3,(H2,13,20)
InChIKeyYMQOPGFYMDZZEG-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.21
Rot. Bonds5

About ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate

ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate (PubChem CID 2822047) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate
PubChem CID2822047
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(C(N)=S)cn(C(C)C)c1=O
InChIInChI=1S/C12H17N3O4S/c1-4-19-9(16)6-15-11(17)8(10(13)20)5-14(7(2)3)12(15)18/h5,7H,4,6H2,1-3H3,(H2,13,20)
InChIKeyYMQOPGFYMDZZEG-UHFFFAOYSA-N
XLogP-0.21
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate (CID 2822047) is ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate is CCOC(=O)Cn1c(=O)c(C(N)=S)cn(C(C)C)c1=O.
What is the InChIKey of ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate?
The InChIKey is YMQOPGFYMDZZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-19-9(16)6-15-11(17)8(10(13)20)5-14(7(2)3)12(15)18/h5,7H,4,6H2,1-3H3,(H2,13,20).
What are the key properties of ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate?
ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate has a molecular weight of 299.35 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbamothioyl-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)acetate is sourced from PubChem (CID 2822047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).