6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione

C13H20N2OS — CID 106475960

IUPAC6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCCOC2)[nH]1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)10-7-11(17)15-12(14-10)9-5-4-6-16-8-9/h7,9H,4-6,8H2,1-3H3,(H,14,15,17)
InChIKeyAJBNVMWEOFILCT-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.33
Rot. Bonds1

About 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106475960) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106475960
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCCOC2)[nH]1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)10-7-11(17)15-12(14-10)9-5-4-6-16-8-9/h7,9H,4-6,8H2,1-3H3,(H,14,15,17)
InChIKeyAJBNVMWEOFILCT-UHFFFAOYSA-N
XLogP3.33
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
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-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475199
2-(oxolan-3-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475299
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
2-(oxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475451
2-(oxan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475452
2-(oxolan-3-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475550
6-methyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106475706
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-tert-butyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106475959
6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106475995
6-ethyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476203

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione (CID 106475960) is 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CCCOC2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is AJBNVMWEOFILCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)10-7-11(17)15-12(14-10)9-5-4-6-16-8-9/h7,9H,4-6,8H2,1-3H3,(H,14,15,17).
What are the key properties of 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).