1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one

C11H15N3O3S — CID 113411637

IUPAC1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=C(CCn1ccc(=O)[nH]c1=S)N1CCOCC1
InChIInChI=1S/C11H15N3O3S/c15-9-1-3-14(11(18)12-9)4-2-10(16)13-5-7-17-8-6-13/h1,3H,2,4-8H2,(H,12,15,18)
InChIKeyIWQOWYPQJYILJF-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.15
Rot. Bonds3

About 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one

1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 113411637) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID113411637
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=C(CCn1ccc(=O)[nH]c1=S)N1CCOCC1
InChIInChI=1S/C11H15N3O3S/c15-9-1-3-14(11(18)12-9)4-2-10(16)13-5-7-17-8-6-13/h1,3H,2,4-8H2,(H,12,15,18)
InChIKeyIWQOWYPQJYILJF-UHFFFAOYSA-N
XLogP0.15
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one (CID 113411637) is 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one is O=C(CCn1ccc(=O)[nH]c1=S)N1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IWQOWYPQJYILJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-9-1-3-14(11(18)12-9)4-2-10(16)13-5-7-17-8-6-13/h1,3H,2,4-8H2,(H,12,15,18).
What are the key properties of 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 269.33 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 113411637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).