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

C9H9F3N2OS2 — CID 106481678

IUPAC2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)COCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C9H9F3N2OS2/c10-9(11,12)4-15-1-7-13-6-3-17-2-5(6)8(16)14-7/h1-4H2,(H,13,14,16)
InChIKeyXUOLXNMFHITQAN-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.96
Rot. Bonds3

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

2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481678) has the molecular formula C9H9F3N2OS2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481678
Molecular FormulaC9H9F3N2OS2
Molecular Weight282.31 g/mol
Exact Mass282.01
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)COCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C9H9F3N2OS2/c10-9(11,12)4-15-1-7-13-6-3-17-2-5(6)8(16)14-7/h1-4H2,(H,13,14,16)
InChIKeyXUOLXNMFHITQAN-UHFFFAOYSA-N
XLogP2.96
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.96
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

5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476716
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481580
2-[2-(2,2-difluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481581
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481638
2-(propoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481563
2-(1-ethoxyethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481622
2-(1-ethoxypropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481632
2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481697
2-(1-methoxyethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481703
2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481749
2-(methoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481766

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481678) is 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is FC(F)(F)COCc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is XUOLXNMFHITQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS2/c10-9(11,12)4-15-1-7-13-6-3-17-2-5(6)8(16)14-7/h1-4H2,(H,13,14,16).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 282.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).