2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione

C10H16N2OS — CID 106476357

IUPAC2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione
SMILESCCC(CC)(OC)c1nccc(=S)[nH]1
InChIInChI=1S/C10H16N2OS/c1-4-10(5-2,13-3)9-11-7-6-8(14)12-9/h6-7H,4-5H2,1-3H3,(H,11,12,14)
InChIKeyQDWGWAWGNZXYHR-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.80
Rot. Bonds4

About 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione

2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106476357) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione
PubChem CID106476357
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione
SMILESCCC(CC)(OC)c1nccc(=S)[nH]1
InChIInChI=1S/C10H16N2OS/c1-4-10(5-2,13-3)9-11-7-6-8(14)12-9/h6-7H,4-5H2,1-3H3,(H,11,12,14)
InChIKeyQDWGWAWGNZXYHR-UHFFFAOYSA-N
XLogP2.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione (CID 106476357) is 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione is CCC(CC)(OC)c1nccc(=S)[nH]1.
What is the InChIKey of 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is QDWGWAWGNZXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-4-10(5-2,13-3)9-11-7-6-8(14)12-9/h6-7H,4-5H2,1-3H3,(H,11,12,14).
What are the key properties of 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione?
2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 212.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).