1-methyl-5-sulfanylpyrimidine-2,4-dione

C5H6N2O2S — CID 23516176

IUPAC1-methyl-5-sulfanylpyrimidine-2,4-dione
SMILESCn1cc(S)c(=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2S/c1-7-2-3(10)4(8)6-5(7)9/h2,10H,1H3,(H,6,8,9)
InChIKeySGQNWINYIJSIMZ-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.64
Rot. Bonds

About 1-methyl-5-sulfanylpyrimidine-2,4-dione

1-methyl-5-sulfanylpyrimidine-2,4-dione (PubChem CID 23516176) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 1-methyl-5-sulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-sulfanylpyrimidine-2,4-dione
PubChem CID23516176
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name1-methyl-5-sulfanylpyrimidine-2,4-dione
SMILESCn1cc(S)c(=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2S/c1-7-2-3(10)4(8)6-5(7)9/h2,10H,1H3,(H,6,8,9)
InChIKeySGQNWINYIJSIMZ-UHFFFAOYSA-N
XLogP-0.64
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-sulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-sulfanylpyrimidine-2,4-dione (CID 23516176) is 1-methyl-5-sulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-sulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-sulfanylpyrimidine-2,4-dione is Cn1cc(S)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-sulfanylpyrimidine-2,4-dione?
The InChIKey is SGQNWINYIJSIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-7-2-3(10)4(8)6-5(7)9/h2,10H,1H3,(H,6,8,9).
What are the key properties of 1-methyl-5-sulfanylpyrimidine-2,4-dione?
1-methyl-5-sulfanylpyrimidine-2,4-dione has a molecular weight of 158.18 g/mol, XLogP of -0.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-sulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 23516176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).