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

C13H11FN2S2 — CID 106481530

IUPAC2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFc1ccc(Cc2nc(=S)c3c([nH]2)CSC3)cc1
InChIInChI=1S/C13H11FN2S2/c14-9-3-1-8(2-4-9)5-12-15-11-7-18-6-10(11)13(17)16-12/h1-4H,5-7H2,(H,15,16,17)
InChIKeyVXSUHJSDKSFUIL-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.62
Rot. Bonds2

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

2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481530) has the molecular formula C13H11FN2S2 and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481530
Molecular FormulaC13H11FN2S2
Molecular Weight278.38 g/mol
Exact Mass278.03
IUPAC Name2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFc1ccc(Cc2nc(=S)c3c([nH]2)CSC3)cc1
InChIInChI=1S/C13H11FN2S2/c14-9-3-1-8(2-4-9)5-12-15-11-7-18-6-10(11)13(17)16-12/h1-4H,5-7H2,(H,15,16,17)
InChIKeyVXSUHJSDKSFUIL-UHFFFAOYSA-N
XLogP3.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481530) is 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is Fc1ccc(Cc2nc(=S)c3c([nH]2)CSC3)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is VXSUHJSDKSFUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S2/c14-9-3-1-8(2-4-9)5-12-15-11-7-18-6-10(11)13(17)16-12/h1-4H,5-7H2,(H,15,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 278.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).