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

C13H10F2N2S2 — CID 106481687

IUPAC2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFc1cc(F)cc(Cc2nc(=S)c3c([nH]2)CSC3)c1
InChIInChI=1S/C13H10F2N2S2/c14-8-1-7(2-9(15)4-8)3-12-16-11-6-19-5-10(11)13(18)17-12/h1-2,4H,3,5-6H2,(H,16,17,18)
InChIKeyFOJGBYXNHRUYBH-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.75
Rot. Bonds2

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

2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481687) has the molecular formula C13H10F2N2S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481687
Molecular FormulaC13H10F2N2S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFc1cc(F)cc(Cc2nc(=S)c3c([nH]2)CSC3)c1
InChIInChI=1S/C13H10F2N2S2/c14-8-1-7(2-9(15)4-8)3-12-16-11-6-19-5-10(11)13(18)17-12/h1-2,4H,3,5-6H2,(H,16,17,18)
InChIKeyFOJGBYXNHRUYBH-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(2,3-Difluorophenyl)ethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-4-one
CID 136145698
N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide
CID 142070173
2-[(4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475043
2-[(2,4-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475164
2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475191
2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475227
2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475269
2-[(4-fluorophenyl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475300
2-[(2,4-difluorophenyl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475419
2-[(3,5-difluorophenyl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475444
2-[(2-fluorophenyl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475482
2-[(3-fluorophenyl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475521

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481687) is 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is Fc1cc(F)cc(Cc2nc(=S)c3c([nH]2)CSC3)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is FOJGBYXNHRUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2S2/c14-8-1-7(2-9(15)4-8)3-12-16-11-6-19-5-10(11)13(18)17-12/h1-2,4H,3,5-6H2,(H,16,17,18).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 296.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).