2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione

C17H13FN2S — CID 106475024

IUPAC2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1cccc(Cc2nc(=S)cc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C17H13FN2S/c18-14-8-4-5-12(9-14)10-16-19-15(11-17(21)20-16)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,19,20,21)
InChIKeyCAVZPJUTCTZIGN-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.54
Rot. Bonds3

About 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione

2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106475024) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106475024
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1cccc(Cc2nc(=S)cc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C17H13FN2S/c18-14-8-4-5-12(9-14)10-16-19-15(11-17(21)20-16)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,19,20,21)
InChIKeyCAVZPJUTCTZIGN-UHFFFAOYSA-N
XLogP4.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione (CID 106475024) is 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione is Fc1cccc(Cc2nc(=S)cc(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is CAVZPJUTCTZIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c18-14-8-4-5-12(9-14)10-16-19-15(11-17(21)20-16)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,19,20,21).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 296.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).