diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate

C14H19N3O6S — CID 4230505

IUPACdiethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=S)Nc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H19N3O6S/c1-5-22-12(19)9(13(20)23-6-2)10(24)15-8-7-16(3)14(21)17(4)11(8)18/h7,9H,5-6H2,1-4H3,(H,15,24)
InChIKeyKQTSHUIYHGTJKI-UHFFFAOYSA-N
MW357.39 g/mol
LogP-0.43
Rot. Bonds6

About diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate

diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate (PubChem CID 4230505) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate
PubChem CID4230505
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Namediethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=S)Nc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H19N3O6S/c1-5-22-12(19)9(13(20)23-6-2)10(24)15-8-7-16(3)14(21)17(4)11(8)18/h7,9H,5-6H2,1-4H3,(H,15,24)
InChIKeyKQTSHUIYHGTJKI-UHFFFAOYSA-N
XLogP-0.43
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate?
The IUPAC name of diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate (CID 4230505) is diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate?
The canonical SMILES for diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(=S)Nc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate?
The InChIKey is KQTSHUIYHGTJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-5-22-12(19)9(13(20)23-6-2)10(24)15-8-7-16(3)14(21)17(4)11(8)18/h7,9H,5-6H2,1-4H3,(H,15,24).
What are the key properties of diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate?
diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate has a molecular weight of 357.39 g/mol, XLogP of -0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamothioyl]propanedioate is sourced from PubChem (CID 4230505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).