4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

C8H11N3O2S — CID 136957607

IUPAC4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCS(=O)CC2)nc[nH]1
InChIInChI=1S/C8H11N3O2S/c12-8-5-7(9-6-10-8)11-1-3-14(13)4-2-11/h5-6H,1-4H2,(H,9,10,12)
InChIKeyMMXPWRQZPBFLMO-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.66
Rot. Bonds1

About 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136957607) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
PubChem CID136957607
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCS(=O)CC2)nc[nH]1
InChIInChI=1S/C8H11N3O2S/c12-8-5-7(9-6-10-8)11-1-3-14(13)4-2-11/h5-6H,1-4H2,(H,9,10,12)
InChIKeyMMXPWRQZPBFLMO-UHFFFAOYSA-N
XLogP-0.66
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (CID 136957607) is 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is O=c1cc(N2CCS(=O)CC2)nc[nH]1.
What is the InChIKey of 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is MMXPWRQZPBFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c12-8-5-7(9-6-10-8)11-1-3-14(13)4-2-11/h5-6H,1-4H2,(H,9,10,12).
What are the key properties of 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 213.26 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).