6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione

C12H20N2O2S — CID 100960054

IUPAC6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(SCCC(C)(C)C)cc(=O)n(C)c1=O
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)6-7-17-10-8-9(15)13(4)11(16)14(10)5/h8H,6-7H2,1-5H3
InChIKeyREURAUJTMUOMOT-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.61
Rot. Bonds3

About 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione

6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 100960054) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione
PubChem CID100960054
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(SCCC(C)(C)C)cc(=O)n(C)c1=O
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)6-7-17-10-8-9(15)13(4)11(16)14(10)5/h8H,6-7H2,1-5H3
InChIKeyREURAUJTMUOMOT-UHFFFAOYSA-N
XLogP1.61
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione (CID 100960054) is 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione is Cn1c(SCCC(C)(C)C)cc(=O)n(C)c1=O.
What is the InChIKey of 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is REURAUJTMUOMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)6-7-17-10-8-9(15)13(4)11(16)14(10)5/h8H,6-7H2,1-5H3.
What are the key properties of 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione?
6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 256.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 100960054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).