5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione

C16H19BrN2S — CID 106479575

IUPAC5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
SMILESCc1ccc(Cc2nc(=S)c(Br)c(C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C16H19BrN2S/c1-10-5-7-11(8-6-10)9-12-18-14(16(2,3)4)13(17)15(20)19-12/h5-8H,9H2,1-4H3,(H,18,19,20)
InChIKeyWSYVEJCVGWJBIX-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.10
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106479575) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106479575
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
SMILESCc1ccc(Cc2nc(=S)c(Br)c(C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C16H19BrN2S/c1-10-5-7-11(8-6-10)9-12-18-14(16(2,3)4)13(17)15(20)19-12/h5-8H,9H2,1-4H3,(H,18,19,20)
InChIKeyWSYVEJCVGWJBIX-UHFFFAOYSA-N
XLogP5.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.10
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

5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609
5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481027
5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106479686
5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481239
5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
CID 106850663
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106479217
5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
CID 106479655
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione (CID 106479575) is 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione is Cc1ccc(Cc2nc(=S)c(Br)c(C(C)(C)C)[nH]2)cc1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is WSYVEJCVGWJBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-10-5-7-11(8-6-10)9-12-18-14(16(2,3)4)13(17)15(20)19-12/h5-8H,9H2,1-4H3,(H,18,19,20).
What are the key properties of 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 351.31 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).