4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

C8H11N3O3S — CID 136955980

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCS(=O)(=O)C2)nc[nH]1
InChIInChI=1S/C8H11N3O3S/c12-8-3-7(9-5-10-8)11-6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2,(H2,9,10,11,12)
InChIKeyGUEZQCWDQOEDQB-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.63
Rot. Bonds2

About 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136955980) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136955980
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCS(=O)(=O)C2)nc[nH]1
InChIInChI=1S/C8H11N3O3S/c12-8-3-7(9-5-10-8)11-6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2,(H2,9,10,11,12)
InChIKeyGUEZQCWDQOEDQB-UHFFFAOYSA-N
XLogP-0.63
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136955980) is 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is O=c1cc(NC2CCS(=O)(=O)C2)nc[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is GUEZQCWDQOEDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c12-8-3-7(9-5-10-8)11-6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2,(H2,9,10,11,12).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 229.26 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136955980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).