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

C11H18N2OS — CID 106475724

IUPAC2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCCC(OCC)c1nc(=S)cc(C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-4-6-9(14-5-2)11-12-8(3)7-10(15)13-11/h7,9H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyQXVRPOLKEQCFQP-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.33
Rot. Bonds5

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

2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475724) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475724
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCCC(OCC)c1nc(=S)cc(C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-4-6-9(14-5-2)11-12-8(3)7-10(15)13-11/h7,9H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyQXVRPOLKEQCFQP-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
2-(1-ethoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475129
2-(1-ethoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475140
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(1-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475208
2-(1-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475216
2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475219
2-(1-ethoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475260
2-(oxolan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475278
2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475360
2-(1-ethoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475387
2-(1-ethoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475398

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475724) is 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione is CCCC(OCC)c1nc(=S)cc(C)[nH]1.
What is the InChIKey of 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is QXVRPOLKEQCFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-6-9(14-5-2)11-12-8(3)7-10(15)13-11/h7,9H,4-6H2,1-3H3,(H,12,13,15).
What are the key properties of 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).