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

C12H18N2OS — CID 106475995

IUPAC6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCOC2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-12(2,3)9-6-10(16)14-11(13-9)8-4-5-15-7-8/h6,8H,4-5,7H2,1-3H3,(H,13,14,16)
InChIKeyBKOXIKXFGKRUPZ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.94
Rot. Bonds1

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

6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106475995) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106475995
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCOC2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-12(2,3)9-6-10(16)14-11(13-9)8-4-5-15-7-8/h6,8H,4-5,7H2,1-3H3,(H,13,14,16)
InChIKeyBKOXIKXFGKRUPZ-UHFFFAOYSA-N
XLogP2.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.94
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

6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481316
2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481317
2-(3-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475078
2-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
2-(oxolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475235
2-(oxolan-3-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475299
2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475333
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
2-(2-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475431
2-(oxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475451
2-(oxolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475489
2-(2-methoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475496

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione (CID 106475995) is 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CCOC2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is BKOXIKXFGKRUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-12(2,3)9-6-10(16)14-11(13-9)8-4-5-15-7-8/h6,8H,4-5,7H2,1-3H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.94, 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-(oxolan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).