4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione

C17H13FN2S — CID 15466362

IUPAC4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1ccc(-c2cc(-c3ccc(F)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C17H13FN2S/c1-11-2-4-12(5-3-11)15-10-16(20-17(21)19-15)13-6-8-14(18)9-7-13/h2-10H,1H3,(H,19,20,21)
InChIKeyMQGFVPRJJHKUFI-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.92
Rot. Bonds2

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

4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione (PubChem CID 15466362) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione
PubChem CID15466362
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1ccc(-c2cc(-c3ccc(F)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C17H13FN2S/c1-11-2-4-12(5-3-11)15-10-16(20-17(21)19-15)13-6-8-14(18)9-7-13/h2-10H,1H3,(H,19,20,21)
InChIKeyMQGFVPRJJHKUFI-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione (CID 15466362) is 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione is Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(=S)[nH]2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is MQGFVPRJJHKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c1-11-2-4-12(5-3-11)15-10-16(20-17(21)19-15)13-6-8-14(18)9-7-13/h2-10H,1H3,(H,19,20,21).
What are the key properties of 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione?
4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-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 4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 15466362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).