1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione

C11H8F2N2S — CID 23057296

IUPAC1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione
SMILESFc1cc(F)cc(Cn2cccnc2=S)c1
InChIInChI=1S/C11H8F2N2S/c12-9-4-8(5-10(13)6-9)7-15-3-1-2-14-11(15)16/h1-6H,7H2
InChIKeyRBQVMTHNEZEILC-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.94
Rot. Bonds2

About 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione

1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione (PubChem CID 23057296) has the molecular formula C11H8F2N2S and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione
PubChem CID23057296
Molecular FormulaC11H8F2N2S
Molecular Weight238.26 g/mol
Exact Mass238.04
IUPAC Name1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione
SMILESFc1cc(F)cc(Cn2cccnc2=S)c1
InChIInChI=1S/C11H8F2N2S/c12-9-4-8(5-10(13)6-9)7-15-3-1-2-14-11(15)16/h1-6H,7H2
InChIKeyRBQVMTHNEZEILC-UHFFFAOYSA-N
XLogP2.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.94
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-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione (CID 23057296) is 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione is Fc1cc(F)cc(Cn2cccnc2=S)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione?
The InChIKey is RBQVMTHNEZEILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2S/c12-9-4-8(5-10(13)6-9)7-15-3-1-2-14-11(15)16/h1-6H,7H2.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione?
1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione has a molecular weight of 238.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]pyrimidine-2-thione is sourced from PubChem (CID 23057296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).