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

C15H15BrCl2N2S — CID 106479609

IUPAC5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(Cc2c(Cl)cccc2Cl)nc(=S)c1Br
InChIInChI=1S/C15H15BrCl2N2S/c1-15(2,3)13-12(16)14(21)20-11(19-13)7-8-9(17)5-4-6-10(8)18/h4-6H,7H2,1-3H3,(H,19,20,21)
InChIKeyKWBLESSTTPRHDS-UHFFFAOYSA-N
MW406.18 g/mol
LogP6.10
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106479609) has the molecular formula C15H15BrCl2N2S and a molecular weight of 406.18 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106479609
Molecular FormulaC15H15BrCl2N2S
Molecular Weight406.18 g/mol
Exact Mass403.95
IUPAC Name5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(Cc2c(Cl)cccc2Cl)nc(=S)c1Br
InChIInChI=1S/C15H15BrCl2N2S/c1-15(2,3)13-12(16)14(21)20-11(19-13)7-8-9(17)5-4-6-10(8)18/h4-6H,7H2,1-3H3,(H,19,20,21)
InChIKeyKWBLESSTTPRHDS-UHFFFAOYSA-N
XLogP6.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.18
LogP ≤ 56.10
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-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480618
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480443
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
5-bromo-2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287562
2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135418993
6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478452
2-[(2,6-dichlorophenyl)methyl]-5-methyl-4-phenyl-1H-imidazole
CID 141255877
2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63612279
5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
CID 106479655
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106479609) is 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(Cc2c(Cl)cccc2Cl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is KWBLESSTTPRHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2N2S/c1-15(2,3)13-12(16)14(21)20-11(19-13)7-8-9(17)5-4-6-10(8)18/h4-6H,7H2,1-3H3,(H,19,20,21).
What are the key properties of 5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 406.18 g/mol, XLogP of 6.10, 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-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).