6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

C12H18N2OS — CID 106476074

IUPAC6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-2-9-7-12(16)14-11(13-9)8-10-5-3-4-6-15-10/h7,10H,2-6,8H2,1H3,(H,13,14,16)
InChIKeyLLXZXUXETJYIEG-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.81
Rot. Bonds3

About 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476074) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476074
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-2-9-7-12(16)14-11(13-9)8-10-5-3-4-6-15-10/h7,10H,2-6,8H2,1H3,(H,13,14,16)
InChIKeyLLXZXUXETJYIEG-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
2-(oxan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475452
6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475573
6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475626
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
6-ethyl-2-(2-methoxypropyl)-1H-pyrimidine-4-thione
CID 106476186
6-ethyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106476204

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106476074) is 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CC2CCCCO2)[nH]1.
What is the InChIKey of 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is LLXZXUXETJYIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-9-7-12(16)14-11(13-9)8-10-5-3-4-6-15-10/h7,10H,2-6,8H2,1H3,(H,13,14,16).
What are the key properties of 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).