2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione

C11H16N2O2S — CID 106476490

IUPAC2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCOCC1
InChIInChI=1S/C11H16N2O2S/c1-2-15-11(4-7-14-8-5-11)10-12-6-3-9(16)13-10/h3,6H,2,4-5,7-8H2,1H3,(H,12,13,16)
InChIKeyBUMZXZHYAXRVER-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.18
Rot. Bonds3

About 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione

2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione (PubChem CID 106476490) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione
PubChem CID106476490
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCOCC1
InChIInChI=1S/C11H16N2O2S/c1-2-15-11(4-7-14-8-5-11)10-12-6-3-9(16)13-10/h3,6H,2,4-5,7-8H2,1H3,(H,12,13,16)
InChIKeyBUMZXZHYAXRVER-UHFFFAOYSA-N
XLogP2.18
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione (CID 106476490) is 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione is CCOC1(c2nccc(=S)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The InChIKey is BUMZXZHYAXRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-15-11(4-7-14-8-5-11)10-12-6-3-9(16)13-10/h3,6H,2,4-5,7-8H2,1H3,(H,12,13,16).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione?
2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione has a molecular weight of 240.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).