2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C15H17FN2S — CID 106481282

IUPAC2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCc1cc(F)cc(-c2nc(=S)cc(CC(C)C)[nH]2)c1
InChIInChI=1S/C15H17FN2S/c1-9(2)4-13-8-14(19)18-15(17-13)11-5-10(3)6-12(16)7-11/h5-9H,4H2,1-3H3,(H,17,18,19)
InChIKeyPRMJBKMSUXAENP-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.45
Rot. Bonds3

About 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481282) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481282
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCc1cc(F)cc(-c2nc(=S)cc(CC(C)C)[nH]2)c1
InChIInChI=1S/C15H17FN2S/c1-9(2)4-13-8-14(19)18-15(17-13)11-5-10(3)6-12(16)7-11/h5-9H,4H2,1-3H3,(H,17,18,19)
InChIKeyPRMJBKMSUXAENP-UHFFFAOYSA-N
XLogP4.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.45
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 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481282) is 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is Cc1cc(F)cc(-c2nc(=S)cc(CC(C)C)[nH]2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is PRMJBKMSUXAENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-9(2)4-13-8-14(19)18-15(17-13)11-5-10(3)6-12(16)7-11/h5-9H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 276.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).