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

C15H17BrN2S — CID 107916133

IUPAC2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)cc(C(C)(C)C)[nH]2)cc1Br
InChIInChI=1S/C15H17BrN2S/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)
InChIKeyVFISRDKHSPLQAF-UHFFFAOYSA-N
MW337.29 g/mol
LogP5.17
Rot. Bonds1

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

2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 107916133) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID107916133
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)cc(C(C)(C)C)[nH]2)cc1Br
InChIInChI=1S/C15H17BrN2S/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)
InChIKeyVFISRDKHSPLQAF-UHFFFAOYSA-N
XLogP5.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.29
LogP ≤ 55.17
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-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione (CID 107916133) is 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione is Cc1ccc(-c2nc(=S)cc(C(C)(C)C)[nH]2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is VFISRDKHSPLQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/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 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 337.29 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 107916133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).