3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione

C8H12N2O2S — CID 57306637

IUPAC3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione
SMILESCCCc1c(S)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C8H12N2O2S/c1-3-4-5-6(13)9-8(12)10(2)7(5)11/h13H,3-4H2,1-2H3,(H,9,12)
InChIKeyDPCKQKFBLPGOBQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.31
Rot. Bonds2

About 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione

3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione (PubChem CID 57306637) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione
PubChem CID57306637
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione
SMILESCCCc1c(S)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C8H12N2O2S/c1-3-4-5-6(13)9-8(12)10(2)7(5)11/h13H,3-4H2,1-2H3,(H,9,12)
InChIKeyDPCKQKFBLPGOBQ-UHFFFAOYSA-N
XLogP0.31
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.31
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 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione (CID 57306637) is 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione is CCCc1c(S)[nH]c(=O)n(C)c1=O.
What is the InChIKey of 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione?
The InChIKey is DPCKQKFBLPGOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-4-5-6(13)9-8(12)10(2)7(5)11/h13H,3-4H2,1-2H3,(H,9,12).
What are the key properties of 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione?
3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione has a molecular weight of 200.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propyl-6-sulfanyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 57306637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).