6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione

C10H14N2OS2 — CID 106476255

IUPAC6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CSCCO2)[nH]1
InChIInChI=1S/C10H14N2OS2/c1-2-7-5-9(14)12-10(11-7)8-6-15-4-3-13-8/h5,8H,2-4,6H2,1H3,(H,11,12,14)
InChIKeyGGUUJFBKKUGKTO-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.51
Rot. Bonds2

About 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione

6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106476255) has the molecular formula C10H14N2OS2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106476255
Molecular FormulaC10H14N2OS2
Molecular Weight242.37 g/mol
Exact Mass242.05
IUPAC Name6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CSCCO2)[nH]1
InChIInChI=1S/C10H14N2OS2/c1-2-7-5-9(14)12-10(11-7)8-6-15-4-3-13-8/h5,8H,2-4,6H2,1H3,(H,11,12,14)
InChIKeyGGUUJFBKKUGKTO-UHFFFAOYSA-N
XLogP2.51
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.51
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 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (CID 106476255) is 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CSCCO2)[nH]1.
What is the InChIKey of 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is GGUUJFBKKUGKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS2/c1-2-7-5-9(14)12-10(11-7)8-6-15-4-3-13-8/h5,8H,2-4,6H2,1H3,(H,11,12,14).
What are the key properties of 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 242.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).