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

C16H24BrN3S — CID 106481093

IUPAC5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br
InChIInChI=1S/C16H24BrN3S/c1-9(2)6-13-14(17)16(21)19-15(18-13)10-7-11-4-5-12(8-10)20(11)3/h9-12H,4-8H2,1-3H3,(H,18,19,21)
InChIKeyHWXWJCNQJLMRGI-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.44
Rot. Bonds3

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

5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481093) has the molecular formula C16H24BrN3S and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481093
Molecular FormulaC16H24BrN3S
Molecular Weight370.36 g/mol
Exact Mass369.09
IUPAC Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br
InChIInChI=1S/C16H24BrN3S/c1-9(2)6-13-14(17)16(21)19-15(18-13)10-7-11-4-5-12(8-10)20(11)3/h9-12H,4-8H2,1-3H3,(H,18,19,21)
InChIKeyHWXWJCNQJLMRGI-UHFFFAOYSA-N
XLogP4.44
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.44
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-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481093) is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is HWXWJCNQJLMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3S/c1-9(2)6-13-14(17)16(21)19-15(18-13)10-7-11-4-5-12(8-10)20(11)3/h9-12H,4-8H2,1-3H3,(H,18,19,21).
What are the key properties of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 370.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).