5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione

C16H24BrN3S — CID 106479561

IUPAC5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)C2
InChIInChI=1S/C16H24BrN3S/c1-16(2,3)13-12(17)15(21)19-14(18-13)9-7-10-5-6-11(8-9)20(10)4/h9-11H,5-8H2,1-4H3,(H,18,19,21)
InChIKeyMQZRDZYFBZARIZ-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.54
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106479561) has the molecular formula C16H24BrN3S and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106479561
Molecular FormulaC16H24BrN3S
Molecular Weight370.36 g/mol
Exact Mass369.09
IUPAC Name5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)C2
InChIInChI=1S/C16H24BrN3S/c1-16(2,3)13-12(17)15(21)19-14(18-13)9-7-10-5-6-11(8-9)20(10)4/h9-11H,5-8H2,1-4H3,(H,18,19,21)
InChIKeyMQZRDZYFBZARIZ-UHFFFAOYSA-N
XLogP4.54
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (CID 106479561) is 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is CN1C2CCC1CC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)C2.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is MQZRDZYFBZARIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3S/c1-16(2,3)13-12(17)15(21)19-14(18-13)9-7-10-5-6-11(8-9)20(10)4/h9-11H,5-8H2,1-4H3,(H,18,19,21).
What are the key properties of 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 370.36 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).