2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione

C13H22N2OS — CID 106476182

IUPAC2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)cc(CC)[nH]1
InChIInChI=1S/C13H22N2OS/c1-5-10-9-11(17)15-12(14-10)13(6-2,7-3)16-8-4/h9H,5-8H2,1-4H3,(H,14,15,17)
InChIKeyDPDTUTYHSUNBIJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.75
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione

2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476182) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476182
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)cc(CC)[nH]1
InChIInChI=1S/C13H22N2OS/c1-5-10-9-11(17)15-12(14-10)13(6-2,7-3)16-8-4/h9H,5-8H2,1-4H3,(H,14,15,17)
InChIKeyDPDTUTYHSUNBIJ-UHFFFAOYSA-N
XLogP3.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.75
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-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475074
2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
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-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475145
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476182) is 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione is CCOC(CC)(CC)c1nc(=S)cc(CC)[nH]1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is DPDTUTYHSUNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-10-9-11(17)15-12(14-10)13(6-2,7-3)16-8-4/h9H,5-8H2,1-4H3,(H,14,15,17).
What are the key properties of 2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
2-(3-ethoxypentan-3-yl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.75, 6 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)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).