2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C13H18N2O2S2 — CID 106481710

IUPAC2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CSC3)CCOCC1
InChIInChI=1S/C13H18N2O2S2/c1-2-17-13(3-5-16-6-4-13)12-14-10-8-19-7-9(10)11(18)15-12/h2-8H2,1H3,(H,14,15,18)
InChIKeyYZGDOQGKSQALBP-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481710) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481710
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CSC3)CCOCC1
InChIInChI=1S/C13H18N2O2S2/c1-2-17-13(3-5-16-6-4-13)12-14-10-8-19-7-9(10)11(18)15-12/h2-8H2,1H3,(H,14,15,18)
InChIKeyYZGDOQGKSQALBP-UHFFFAOYSA-N
XLogP2.93
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481710) is 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CCOC1(c2nc(=S)c3c([nH]2)CSC3)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is YZGDOQGKSQALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-2-17-13(3-5-16-6-4-13)12-14-10-8-19-7-9(10)11(18)15-12/h2-8H2,1H3,(H,14,15,18).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 298.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).