1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one

C6H8N2OS — CID 123714373

IUPAC1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one
SMILES[2H]C([2H])([2H])n1c(=S)ccn(C)c1=O
InChIInChI=1S/C6H8N2OS/c1-7-4-3-5(10)8(2)6(7)9/h3-4H,1-2H3/i2D3
InChIKeyPMKLUUOSOUESOS-BMSJAHLVSA-N
MW159.23 g/mol
LogP0.45
Rot. Bonds1

About 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one

1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one (PubChem CID 123714373) has the molecular formula C6H8N2OS and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one
PubChem CID123714373
Molecular FormulaC6H8N2OS
Molecular Weight159.23 g/mol
Exact Mass159.05
IUPAC Name1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one
SMILES[2H]C([2H])([2H])n1c(=S)ccn(C)c1=O
InChIInChI=1S/C6H8N2OS/c1-7-4-3-5(10)8(2)6(7)9/h3-4H,1-2H3/i2D3
InChIKeyPMKLUUOSOUESOS-BMSJAHLVSA-N
XLogP0.45
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
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-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one?
The IUPAC name of 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one (CID 123714373) is 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one.
What is the SMILES notation for 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one?
The canonical SMILES for 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one is [2H]C([2H])([2H])n1c(=S)ccn(C)c1=O.
What is the InChIKey of 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one?
The InChIKey is PMKLUUOSOUESOS-BMSJAHLVSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-7-4-3-5(10)8(2)6(7)9/h3-4H,1-2H3/i2D3.
What are the key properties of 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one?
1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-sulfanylidene-3-(trideuteriomethyl)pyrimidin-2-one is sourced from PubChem (CID 123714373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).