2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione

C16H10ClFN2S — CID 106475031

IUPAC2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)cc(-c3ccccc3)[nH]2)c(Cl)c1
InChIInChI=1S/C16H10ClFN2S/c17-13-8-11(18)6-7-12(13)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeyKQGXZJSCCMPYSL-UHFFFAOYSA-N
MW316.79 g/mol
LogP5.27
Rot. Bonds2

About 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione

2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106475031) has the molecular formula C16H10ClFN2S and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106475031
Molecular FormulaC16H10ClFN2S
Molecular Weight316.79 g/mol
Exact Mass316.02
IUPAC Name2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)cc(-c3ccccc3)[nH]2)c(Cl)c1
InChIInChI=1S/C16H10ClFN2S/c17-13-8-11(18)6-7-12(13)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeyKQGXZJSCCMPYSL-UHFFFAOYSA-N
XLogP5.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.79
LogP ≤ 55.27
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

4-(2-chlorophenyl)-6-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazine
CID 620577
2,6-Diphenylpyrimidine-4(1H)-thione
CID 13948843
2,6-bis(4-chlorophenyl)-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine
CID 12520989
2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 57098023
4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione
CID 139676102
4-(2-Chloro-4-fluorophenyl)-6-(chloromethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine
CID 141208435
4-(4-Chloro-2-fluorophenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 163536076
2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine
CID 166797833
2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine
CID 3288712
2-amino-6-(2-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione
CID 83240216
2-amino-6-(2-chloro-6-fluorophenyl)-1H-1,3,5-triazine-4-thione
CID 83241110
2-[(4-fluorophenyl)methyl]-6-phenyl-1H-pyrimidine-4-thione
CID 106474867

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106475031) is 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione is Fc1ccc(-c2nc(=S)cc(-c3ccccc3)[nH]2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is KQGXZJSCCMPYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2S/c17-13-8-11(18)6-7-12(13)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 316.79 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).