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

C11H14N2OS2 — CID 106481692

IUPAC2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCOCC2)[nH]c2c1CSC2
InChIInChI=1S/C11H14N2OS2/c15-11-8-5-16-6-9(8)12-10(13-11)7-1-3-14-4-2-7/h7H,1-6H2,(H,12,13,15)
InChIKeyYXZYGIDSAFZMQT-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.78
Rot. Bonds1

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

2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481692) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481692
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCOCC2)[nH]c2c1CSC2
InChIInChI=1S/C11H14N2OS2/c15-11-8-5-16-6-9(8)12-10(13-11)7-1-3-14-4-2-7/h7H,1-6H2,(H,12,13,15)
InChIKeyYXZYGIDSAFZMQT-UHFFFAOYSA-N
XLogP2.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481566
2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481593
2-(oxan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481693
2-(4-ethoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481710
2-(oxolan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481731
2-(oxolan-3-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481793
2-(oxan-4-yl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301281

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481692) is 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CCOCC2)[nH]c2c1CSC2.
What is the InChIKey of 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is YXZYGIDSAFZMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c15-11-8-5-16-6-9(8)12-10(13-11)7-1-3-14-4-2-7/h7H,1-6H2,(H,12,13,15).
What are the key properties of 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 254.38 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).