2-thiomorpholin-4-yl-1H-pyrimidin-6-one

C8H11N3OS — CID 13340658

IUPAC2-thiomorpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1ccnc(N2CCSCC2)[nH]1
InChIInChI=1S/C8H11N3OS/c12-7-1-2-9-8(10-7)11-3-5-13-6-4-11/h1-2H,3-6H2,(H,9,10,12)
InChIKeyBHKQPFUQHHNRRB-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.32
Rot. Bonds1

About 2-thiomorpholin-4-yl-1H-pyrimidin-6-one

2-thiomorpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 13340658) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-thiomorpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-thiomorpholin-4-yl-1H-pyrimidin-6-one
PubChem CID13340658
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name2-thiomorpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1ccnc(N2CCSCC2)[nH]1
InChIInChI=1S/C8H11N3OS/c12-7-1-2-9-8(10-7)11-3-5-13-6-4-11/h1-2H,3-6H2,(H,9,10,12)
InChIKeyBHKQPFUQHHNRRB-UHFFFAOYSA-N
XLogP0.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-thiomorpholin-4-yl-1H-pyrimidin-6-one (CID 13340658) is 2-thiomorpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-thiomorpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-thiomorpholin-4-yl-1H-pyrimidin-6-one is O=c1ccnc(N2CCSCC2)[nH]1.
What is the InChIKey of 2-thiomorpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is BHKQPFUQHHNRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c12-7-1-2-9-8(10-7)11-3-5-13-6-4-11/h1-2H,3-6H2,(H,9,10,12).
What are the key properties of 2-thiomorpholin-4-yl-1H-pyrimidin-6-one?
2-thiomorpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 197.26 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 13340658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).