4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one

C9H13N3O2S — CID 136957193

IUPAC4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCS(=O)CC2)nc[nH]1
InChIInChI=1S/C9H13N3O2S/c13-9-5-8(10-6-11-9)12-7-1-3-15(14)4-2-7/h5-7H,1-4H2,(H2,10,11,12,13)
InChIKeyHPGGTKUTHGQBEP-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.09
Rot. Bonds2

About 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one

4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136957193) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136957193
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCS(=O)CC2)nc[nH]1
InChIInChI=1S/C9H13N3O2S/c13-9-5-8(10-6-11-9)12-7-1-3-15(14)4-2-7/h5-7H,1-4H2,(H2,10,11,12,13)
InChIKeyHPGGTKUTHGQBEP-UHFFFAOYSA-N
XLogP0.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one (CID 136957193) is 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one is O=c1cc(NC2CCS(=O)CC2)nc[nH]1.
What is the InChIKey of 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is HPGGTKUTHGQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-9-5-8(10-6-11-9)12-7-1-3-15(14)4-2-7/h5-7H,1-4H2,(H2,10,11,12,13).
What are the key properties of 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one?
4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 227.29 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).