4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid

C5H4FN3O2S — CID 87213750

IUPAC4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid
SMILESNc1nc(=O)n(C(=O)S)cc1F
InChIInChI=1S/C5H4FN3O2S/c6-2-1-9(5(11)12)4(10)8-3(2)7/h1H,(H,11,12)(H2,7,8,10)
InChIKeyAYXHRLKVAMMZNO-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.14
Rot. Bonds

About 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid

4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid (PubChem CID 87213750) has the molecular formula C5H4FN3O2S and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid
PubChem CID87213750
Molecular FormulaC5H4FN3O2S
Molecular Weight189.17 g/mol
Exact Mass189.00
IUPAC Name4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid
SMILESNc1nc(=O)n(C(=O)S)cc1F
InChIInChI=1S/C5H4FN3O2S/c6-2-1-9(5(11)12)4(10)8-3(2)7/h1H,(H,11,12)(H2,7,8,10)
InChIKeyAYXHRLKVAMMZNO-UHFFFAOYSA-N
XLogP-0.14
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-fluoro-1-methylpyrimidin-2(1H)-one
CID 255391
4-Amino-5-fluoro-2-oxopyrimidine-1-carboxylic acid
CID 123217178
4-Amino-5-fluoro-2-oxopyrimidine-1-carboxamide
CID 174607105
4-Amino-1-methyl-5-sulfanylpyrimidin-2-one
CID 87351819

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid?
The IUPAC name of 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid (CID 87213750) is 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid.
What is the SMILES notation for 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid?
The canonical SMILES for 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid is Nc1nc(=O)n(C(=O)S)cc1F.
What is the InChIKey of 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid?
The InChIKey is AYXHRLKVAMMZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN3O2S/c6-2-1-9(5(11)12)4(10)8-3(2)7/h1H,(H,11,12)(H2,7,8,10).
What are the key properties of 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid?
4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid has a molecular weight of 189.17 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-2-oxopyrimidine-1-carbothioic S-acid is sourced from PubChem (CID 87213750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).