3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione

C9H14N2O2S — CID 115865604

IUPAC3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione
SMILESCCSCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C9H14N2O2S/c1-3-14-7-6-11-8(12)4-5-10(2)9(11)13/h4-5H,3,6-7H2,1-2H3
InChIKeyNFWLFOYKCOVUEN-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.30
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione

3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione (PubChem CID 115865604) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione
PubChem CID115865604
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione
SMILESCCSCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C9H14N2O2S/c1-3-14-7-6-11-8(12)4-5-10(2)9(11)13/h4-5H,3,6-7H2,1-2H3
InChIKeyNFWLFOYKCOVUEN-UHFFFAOYSA-N
XLogP0.30
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.30
H-Bond Donors ≤ 50
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 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione (CID 115865604) is 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione is CCSCCn1c(=O)ccn(C)c1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is NFWLFOYKCOVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-14-7-6-11-8(12)4-5-10(2)9(11)13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione?
3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 214.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 115865604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).