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

C14H21N3S — CID 106476117

IUPAC6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C14H21N3S/c1-3-10-8-13(18)16-14(15-10)9-6-11-4-5-12(7-9)17(11)2/h8-9,11-12H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyXKEXMVFPSIFRFQ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.04
Rot. Bonds2

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

6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106476117) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106476117
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C14H21N3S/c1-3-10-8-13(18)16-14(15-10)9-6-11-4-5-12(7-9)17(11)2/h8-9,11-12H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyXKEXMVFPSIFRFQ-UHFFFAOYSA-N
XLogP3.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.04
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 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (CID 106476117) is 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1.
What is the InChIKey of 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is XKEXMVFPSIFRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-3-10-8-13(18)16-14(15-10)9-6-11-4-5-12(7-9)17(11)2/h8-9,11-12H,3-7H2,1-2H3,(H,15,16,18).
What are the key properties of 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 263.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).