2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C15H21N3S — CID 106477384

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCC3)C2
InChIInChI=1S/C15H21N3S/c1-18-10-5-6-11(18)8-9(7-10)14-16-13-4-2-3-12(13)15(19)17-14/h9-11H,2-8H2,1H3,(H,16,17,19)
InChIKeySITFXYGRKWEHMD-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.97
Rot. Bonds1

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477384) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477384
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCC3)C2
InChIInChI=1S/C15H21N3S/c1-18-10-5-6-11(18)8-9(7-10)14-16-13-4-2-3-12(13)15(19)17-14/h9-11H,2-8H2,1H3,(H,16,17,19)
InChIKeySITFXYGRKWEHMD-UHFFFAOYSA-N
XLogP2.97
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475100
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475356
6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106475616
6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106475863
6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106476117
5-ethyl-6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106476880
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477137
6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477891
6-ethyl-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106478139
6-cyclopropyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106478393
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478656
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479291

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477384) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCC3)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is SITFXYGRKWEHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-18-10-5-6-11(18)8-9(7-10)14-16-13-4-2-3-12(13)15(19)17-14/h9-11H,2-8H2,1H3,(H,16,17,19).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 275.42 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).