4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide

C13H12FN3O3S — CID 63556402

IUPAC4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCn2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H12FN3O3S/c14-10-7-17(13(19)16-12(10)18)5-6-20-9-3-1-8(2-4-9)11(15)21/h1-4,7H,5-6H2,(H2,15,21)(H,16,18,19)
InChIKeyKNQUIRYWQYIJDX-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.39
Rot. Bonds5

About 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide

4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 63556402) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID63556402
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCn2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H12FN3O3S/c14-10-7-17(13(19)16-12(10)18)5-6-20-9-3-1-8(2-4-9)11(15)21/h1-4,7H,5-6H2,(H2,15,21)(H,16,18,19)
InChIKeyKNQUIRYWQYIJDX-UHFFFAOYSA-N
XLogP0.39
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide (CID 63556402) is 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCn2cc(F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is KNQUIRYWQYIJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-10-7-17(13(19)16-12(10)18)5-6-20-9-3-1-8(2-4-9)11(15)21/h1-4,7H,5-6H2,(H2,15,21)(H,16,18,19).
What are the key properties of 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide?
4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 309.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63556402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).