5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione

C10H14N2O3S — CID 80642992

IUPAC5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione
SMILESCSCCCn1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C10H14N2O3S/c1-7(13)8-6-11-10(15)12(9(8)14)4-3-5-16-2/h6H,3-5H2,1-2H3,(H,11,15)
InChIKeyXDUJUKMNURXMME-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.49
Rot. Bonds5

About 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione (PubChem CID 80642992) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione
PubChem CID80642992
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione
SMILESCSCCCn1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C10H14N2O3S/c1-7(13)8-6-11-10(15)12(9(8)14)4-3-5-16-2/h6H,3-5H2,1-2H3,(H,11,15)
InChIKeyXDUJUKMNURXMME-UHFFFAOYSA-N
XLogP0.49
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione (CID 80642992) is 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione is CSCCCn1c(=O)[nH]cc(C(C)=O)c1=O.
What is the InChIKey of 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XDUJUKMNURXMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(13)8-6-11-10(15)12(9(8)14)4-3-5-16-2/h6H,3-5H2,1-2H3,(H,11,15).
What are the key properties of 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione has a molecular weight of 242.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(3-methylsulfanylpropyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80642992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).