2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H18N2OS — CID 106475367

IUPAC2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CC2CCCO2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-8(2)10-7-12(16)14-11(13-10)6-9-4-3-5-15-9/h7-9H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyPTPUXKHQWWSEJJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.98
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475367) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475367
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CC2CCCO2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-8(2)10-7-12(16)14-11(13-10)6-9-4-3-5-15-9/h7-9H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyPTPUXKHQWWSEJJ-UHFFFAOYSA-N
XLogP2.98
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.98
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-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475235
2-(oxolan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475278
2-(oxolan-3-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475299
2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475311
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475401
2-(2-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475431
2-(oxan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475452
2-(1-ethoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475472
2-(oxolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475489

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475367) is 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CC2CCCO2)[nH]1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is PTPUXKHQWWSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(2)10-7-12(16)14-11(13-10)6-9-4-3-5-15-9/h7-9H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).