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

C11H18N2OS — CID 106476448

IUPAC2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione
SMILESCCOC(CC)(CC)c1nccc(=S)[nH]1
InChIInChI=1S/C11H18N2OS/c1-4-11(5-2,14-6-3)10-12-8-7-9(15)13-10/h7-8H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyKHAYEYXMECWJPG-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.19
Rot. Bonds5

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

2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106476448) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione
PubChem CID106476448
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione
SMILESCCOC(CC)(CC)c1nccc(=S)[nH]1
InChIInChI=1S/C11H18N2OS/c1-4-11(5-2,14-6-3)10-12-8-7-9(15)13-10/h7-8H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyKHAYEYXMECWJPG-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.19
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-ethoxypentan-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione (CID 106476448) is 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione is CCOC(CC)(CC)c1nccc(=S)[nH]1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is KHAYEYXMECWJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-11(5-2,14-6-3)10-12-8-7-9(15)13-10/h7-8H,4-6H2,1-3H3,(H,12,13,15).
What are the key properties of 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione?
2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 226.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).