2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione

C₉H₁₄N₂OS — CID 106475687

About 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione

2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475687) has the molecular formula C₉H₁₄N₂OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

• Compound Name: 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
• PubChem CID: 106475687
• Molecular Formula: C₉H₁₄N₂OS
• Molecular Weight: 198.29 g/mol
• Exact Mass: 198.08
• IUPAC Name: 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
• SMILES: COC(C)Cc1nc(=S)cc(C)[nH]1
• InChI: InChI=1S/C9H14N2OS/c1-6-4-9(13)11-8(10-6)5-7(2)12-3/h4,7H,5H2,1-3H3,(H,10,11,13)
• InChIKey: OEZWRBKOXHHJKJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 37.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.29
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione?

The IUPAC name of 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475687) is 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione.

What is the SMILES notation for 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione?

The canonical SMILES for 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione is COC(C)Cc1nc(=S)cc(C)[nH]1.

What is the InChIKey of 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione?

The InChIKey is OEZWRBKOXHHJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6-4-9(13)11-8(10-6)5-7(2)12-3/h4,7H,5H2,1-3H3,(H,10,11,13).

What are the key properties of 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione?

2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 198.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106475687 — identifiers, structure, computed properties (public domain)

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