6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

C11H18N2O2S — CID 3073855

IUPAC6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCSCC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-8(2)7-16-5-4-13-10(14)6-9(3)12-11(13)15/h6,8H,4-5,7H2,1-3H3,(H,12,15)
InChIKeyPDMTXELFTBMHSH-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.23
Rot. Bonds5

About 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 3073855) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
PubChem CID3073855
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCSCC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-8(2)7-16-5-4-13-10(14)6-9(3)12-11(13)15/h6,8H,4-5,7H2,1-3H3,(H,12,15)
InChIKeyPDMTXELFTBMHSH-UHFFFAOYSA-N
XLogP1.23
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione (CID 3073855) is 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCSCC(C)C)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PDMTXELFTBMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)7-16-5-4-13-10(14)6-9(3)12-11(13)15/h6,8H,4-5,7H2,1-3H3,(H,12,15).
What are the key properties of 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 242.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3073855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).