1-[(3-fluorophenyl)methyl]pyrimidine-2-thione

C11H9FN2S — CID 23057300

IUPAC1-[(3-fluorophenyl)methyl]pyrimidine-2-thione
SMILESFc1cccc(Cn2cccnc2=S)c1
InChIInChI=1S/C11H9FN2S/c12-10-4-1-3-9(7-10)8-14-6-2-5-13-11(14)15/h1-7H,8H2
InChIKeyCRCZZJAETUBKMI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.80
Rot. Bonds2

About 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione

1-[(3-fluorophenyl)methyl]pyrimidine-2-thione (PubChem CID 23057300) has the molecular formula C11H9FN2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]pyrimidine-2-thione
PubChem CID23057300
Molecular FormulaC11H9FN2S
Molecular Weight220.27 g/mol
Exact Mass220.05
IUPAC Name1-[(3-fluorophenyl)methyl]pyrimidine-2-thione
SMILESFc1cccc(Cn2cccnc2=S)c1
InChIInChI=1S/C11H9FN2S/c12-10-4-1-3-9(7-10)8-14-6-2-5-13-11(14)15/h1-7H,8H2
InChIKeyCRCZZJAETUBKMI-UHFFFAOYSA-N
XLogP2.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
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 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione?
The IUPAC name of 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione (CID 23057300) is 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione is Fc1cccc(Cn2cccnc2=S)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione?
The InChIKey is CRCZZJAETUBKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S/c12-10-4-1-3-9(7-10)8-14-6-2-5-13-11(14)15/h1-7H,8H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione?
1-[(3-fluorophenyl)methyl]pyrimidine-2-thione has a molecular weight of 220.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]pyrimidine-2-thione is sourced from PubChem (CID 23057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).