2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C17H25N3S — CID 106478656

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCCCC3)C2
InChIInChI=1S/C17H25N3S/c1-20-12-7-8-13(20)10-11(9-12)16-18-15-6-4-2-3-5-14(15)17(21)19-16/h11-13H,2-10H2,1H3,(H,18,19,21)
InChIKeyXJTUUOMIBGVPKG-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.75
Rot. Bonds1

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478656) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478656
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCCCC3)C2
InChIInChI=1S/C17H25N3S/c1-20-12-7-8-13(20)10-11(9-12)16-18-15-6-4-2-3-5-14(15)17(21)19-16/h11-13H,2-10H2,1H3,(H,18,19,21)
InChIKeyXJTUUOMIBGVPKG-UHFFFAOYSA-N
XLogP3.75
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione with MolForge

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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
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477384
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
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)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478656) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCCCC3)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is XJTUUOMIBGVPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-20-12-7-8-13(20)10-11(9-12)16-18-15-6-4-2-3-5-14(15)17(21)19-16/h11-13H,2-10H2,1H3,(H,18,19,21).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 303.48 g/mol, XLogP of 3.75, 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)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).