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

C13H11FN2OS2 — CID 107923316

IUPAC2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOc1cc(-c2nc(=S)c3c([nH]2)CSC3)ccc1F
InChIInChI=1S/C13H11FN2OS2/c1-17-11-4-7(2-3-9(11)14)12-15-10-6-19-5-8(10)13(18)16-12/h2-4H,5-6H2,1H3,(H,15,16,18)
InChIKeyUECUDZSFBVZKJT-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.70
Rot. Bonds2

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

2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 107923316) has the molecular formula C13H11FN2OS2 and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID107923316
Molecular FormulaC13H11FN2OS2
Molecular Weight294.38 g/mol
Exact Mass294.03
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOc1cc(-c2nc(=S)c3c([nH]2)CSC3)ccc1F
InChIInChI=1S/C13H11FN2OS2/c1-17-11-4-7(2-3-9(11)14)12-15-10-6-19-5-8(10)13(18)16-12/h2-4H,5-6H2,1H3,(H,15,16,18)
InChIKeyUECUDZSFBVZKJT-UHFFFAOYSA-N
XLogP3.70
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 107923316) is 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is COc1cc(-c2nc(=S)c3c([nH]2)CSC3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is UECUDZSFBVZKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS2/c1-17-11-4-7(2-3-9(11)14)12-15-10-6-19-5-8(10)13(18)16-12/h2-4H,5-6H2,1H3,(H,15,16,18).
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 294.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 107923316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).