6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione

C13H22N2OS — CID 106475900

IUPAC6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione
SMILESCCOC(CC)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2OS/c1-6-9(16-7-2)12-14-10(13(3,4)5)8-11(17)15-12/h8-9H,6-7H2,1-5H3,(H,14,15,17)
InChIKeyWGNUIYFSXBQPAC-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.92
Rot. Bonds4

About 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione (PubChem CID 106475900) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione
PubChem CID106475900
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione
SMILESCCOC(CC)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2OS/c1-6-9(16-7-2)12-14-10(13(3,4)5)8-11(17)15-12/h8-9H,6-7H2,1-5H3,(H,14,15,17)
InChIKeyWGNUIYFSXBQPAC-UHFFFAOYSA-N
XLogP3.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.92
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 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione (CID 106475900) is 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione is CCOC(CC)c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione?
The InChIKey is WGNUIYFSXBQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-6-9(16-7-2)12-14-10(13(3,4)5)8-11(17)15-12/h8-9H,6-7H2,1-5H3,(H,14,15,17).
What are the key properties of 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-ethoxypropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).