6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione

C15H17FN2S — CID 106475981

IUPAC6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)cc(C(C)(C)C)[nH]2)cc1F
InChIInChI=1S/C15H17FN2S/c1-9-5-6-10(7-11(9)16)14-17-12(15(2,3)4)8-13(19)18-14/h5-8H,1-4H3,(H,17,18,19)
InChIKeyIDSPKPFEYWNLDK-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.55
Rot. Bonds1

About 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106475981) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
PubChem CID106475981
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)cc(C(C)(C)C)[nH]2)cc1F
InChIInChI=1S/C15H17FN2S/c1-9-5-6-10(7-11(9)16)14-17-12(15(2,3)4)8-13(19)18-14/h5-8H,1-4H3,(H,17,18,19)
InChIKeyIDSPKPFEYWNLDK-UHFFFAOYSA-N
XLogP4.55
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.55
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 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione (CID 106475981) is 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione is Cc1ccc(-c2nc(=S)cc(C(C)(C)C)[nH]2)cc1F.
What is the InChIKey of 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is IDSPKPFEYWNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-9-5-6-10(7-11(9)16)14-17-12(15(2,3)4)8-13(19)18-14/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 276.38 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).