2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione

C17H13FN2S — CID 106474988

IUPAC2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1nc(=S)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13FN2S/c1-11-9-13(18)7-8-14(11)17-19-15(10-16(21)20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21)
InChIKeyKOXQNQGTHNHENA-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.92
Rot. Bonds2

About 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione

2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106474988) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106474988
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1nc(=S)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13FN2S/c1-11-9-13(18)7-8-14(11)17-19-15(10-16(21)20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21)
InChIKeyKOXQNQGTHNHENA-UHFFFAOYSA-N
XLogP4.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]thione
CID 3697209
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
2-ethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione
CID 911834
6-Methyl-8h-dibenzo[a,g]quinolizin-8-imine
CID 129709539
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
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
2-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 21833487
2-(4-Fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478697

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106474988) is 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione is Cc1cc(F)ccc1-c1nc(=S)cc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is KOXQNQGTHNHENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c1-11-9-13(18)7-8-14(11)17-19-15(10-16(21)20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 296.37 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106474988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).