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

C12H16N2O2S2 — CID 106481593

IUPAC2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CSC3)CCOCC1
InChIInChI=1S/C12H16N2O2S2/c1-15-12(2-4-16-5-3-12)11-13-9-7-18-6-8(9)10(17)14-11/h2-7H2,1H3,(H,13,14,17)
InChIKeyOGBMSKSAWLUEEL-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.54
Rot. Bonds2

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

2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481593) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481593
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CSC3)CCOCC1
InChIInChI=1S/C12H16N2O2S2/c1-15-12(2-4-16-5-3-12)11-13-9-7-18-6-8(9)10(17)14-11/h2-7H2,1H3,(H,13,14,17)
InChIKeyOGBMSKSAWLUEEL-UHFFFAOYSA-N
XLogP2.54
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.54
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-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481593) is 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is COC1(c2nc(=S)c3c([nH]2)CSC3)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is OGBMSKSAWLUEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-15-12(2-4-16-5-3-12)11-13-9-7-18-6-8(9)10(17)14-11/h2-7H2,1H3,(H,13,14,17).
What are the key properties of 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 284.41 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).