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

C14H20BrN3S — CID 106479791

IUPAC5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br
InChIInChI=1S/C14H20BrN3S/c1-3-11-12(15)14(19)17-13(16-11)8-6-9-4-5-10(7-8)18(9)2/h8-10H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyPCSGCGIGGLYAJZ-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.80
Rot. Bonds2

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

5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106479791) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106479791
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br
InChIInChI=1S/C14H20BrN3S/c1-3-11-12(15)14(19)17-13(16-11)8-6-9-4-5-10(7-8)18(9)2/h8-10H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyPCSGCGIGGLYAJZ-UHFFFAOYSA-N
XLogP3.80
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.80
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-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (CID 106479791) is 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is CCc1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is PCSGCGIGGLYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-3-11-12(15)14(19)17-13(16-11)8-6-9-4-5-10(7-8)18(9)2/h8-10H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 342.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).