4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide

C8H10FN3O2S — CID 63559003

IUPAC4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide
SMILESNC(=S)CCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H10FN3O2S/c9-5-4-12(3-1-2-6(10)15)8(14)11-7(5)13/h4H,1-3H2,(H2,10,15)(H,11,13,14)
InChIKeyFKPHFQIUBLAICO-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.26
Rot. Bonds4

About 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide

4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide (PubChem CID 63559003) has the molecular formula C8H10FN3O2S and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide
PubChem CID63559003
Molecular FormulaC8H10FN3O2S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide
SMILESNC(=S)CCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H10FN3O2S/c9-5-4-12(3-1-2-6(10)15)8(14)11-7(5)13/h4H,1-3H2,(H2,10,15)(H,11,13,14)
InChIKeyFKPHFQIUBLAICO-UHFFFAOYSA-N
XLogP-0.26
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide?
The IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide (CID 63559003) is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide.
What is the SMILES notation for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide?
The canonical SMILES for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide is NC(=S)CCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide?
The InChIKey is FKPHFQIUBLAICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2S/c9-5-4-12(3-1-2-6(10)15)8(14)11-7(5)13/h4H,1-3H2,(H2,10,15)(H,11,13,14).
What are the key properties of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide?
4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide has a molecular weight of 231.25 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide is sourced from PubChem (CID 63559003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).