1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one

C10H13N3O2S — CID 64667413

IUPAC1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCN1CC(n2ccc(=O)[nH]c2=S)CCC1=O
InChIInChI=1S/C10H13N3O2S/c1-12-6-7(2-3-9(12)15)13-5-4-8(14)11-10(13)16/h4-5,7H,2-3,6H2,1H3,(H,11,14,16)
InChIKeyQMMXGKAJFBPWDD-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.70
Rot. Bonds1

About 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one

1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 64667413) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one
PubChem CID64667413
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCN1CC(n2ccc(=O)[nH]c2=S)CCC1=O
InChIInChI=1S/C10H13N3O2S/c1-12-6-7(2-3-9(12)15)13-5-4-8(14)11-10(13)16/h4-5,7H,2-3,6H2,1H3,(H,11,14,16)
InChIKeyQMMXGKAJFBPWDD-UHFFFAOYSA-N
XLogP0.70
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one (CID 64667413) is 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one is CN1CC(n2ccc(=O)[nH]c2=S)CCC1=O.
What is the InChIKey of 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QMMXGKAJFBPWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-12-6-7(2-3-9(12)15)13-5-4-8(14)11-10(13)16/h4-5,7H,2-3,6H2,1H3,(H,11,14,16).
What are the key properties of 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 239.30 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 64667413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).