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

C10H12N2OS3 — CID 106481749

IUPAC2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCO2)[nH]c2c1CSC2
InChIInChI=1S/C10H12N2OS3/c14-10-6-3-16-4-7(6)11-9(12-10)8-5-15-2-1-13-8/h8H,1-5H2,(H,11,12,14)
InChIKeyDPUTYUDDUOKOFV-UHFFFAOYSA-N
MW272.42 g/mol
LogP2.69
Rot. Bonds1

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

2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481749) has the molecular formula C10H12N2OS3 and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481749
Molecular FormulaC10H12N2OS3
Molecular Weight272.42 g/mol
Exact Mass272.01
IUPAC Name2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCO2)[nH]c2c1CSC2
InChIInChI=1S/C10H12N2OS3/c14-10-6-3-16-4-7(6)11-9(12-10)8-5-15-2-1-13-8/h8H,1-5H2,(H,11,12,14)
InChIKeyDPUTYUDDUOKOFV-UHFFFAOYSA-N
XLogP2.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.69
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-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481749) is 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CSCCO2)[nH]c2c1CSC2.
What is the InChIKey of 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is DPUTYUDDUOKOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS3/c14-10-6-3-16-4-7(6)11-9(12-10)8-5-15-2-1-13-8/h8H,1-5H2,(H,11,12,14).
What are the key properties of 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 272.42 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).