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

C17H13FN2S — CID 106475001

IUPAC2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1ccccc1Cc1nc(=S)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13FN2S/c18-14-9-5-4-8-13(14)10-16-19-15(11-17(21)20-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21)
InChIKeyXZWGHRYPISTPAP-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.54
Rot. Bonds3

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

2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106475001) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106475001
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1ccccc1Cc1nc(=S)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13FN2S/c18-14-9-5-4-8-13(14)10-16-19-15(11-17(21)20-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21)
InChIKeyXZWGHRYPISTPAP-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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Related Compounds

2-Methyl-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]thione
CID 3697209
2-Benzyl-6-phenyl-4,4-bis(trifluoromethyl)-1,4-dihydro-1,3,5-triazine
CID 1046755
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
2-ethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione
CID 911834
AC1Nta8W
CID 5376550
4,6-Diphenyl-1,3,5-triazine-2(1H)-thione
CID 790520
6-Methyl-2,4-diphenyl-1,4-dihydropyrimidine
CID 5251039
2,6-Diphenyl-4-sulfanylidene-1,4-dihydropyrimidine-5-carbonitrile
CID 12782479
2,6-Diphenylpyrimidine-4(1H)-thione
CID 13948843
3-Amino-2-mercapto-5,6-diphenylpyrazine
CID 129786441
1-Benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 15997490
2-(4-Fluoro-phenyl)-6-phenyl-4,4-bis-trifluoromethyl-1,4-dihydro-[1,3,5]triazine
CID 6426326

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione (CID 106475001) is 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione is Fc1ccccc1Cc1nc(=S)cc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is XZWGHRYPISTPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c18-14-9-5-4-8-13(14)10-16-19-15(11-17(21)20-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21).
What are the key properties of 2-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione?
2-[(2-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-[(2-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).