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

C15H23N3S — CID 106475100

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C15H23N3S/c1-3-4-11-9-14(19)17-15(16-11)10-7-12-5-6-13(8-10)18(12)2/h9-10,12-13H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyBSWCLISMGXLGDP-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.43
Rot. Bonds3

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

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475100) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475100
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C15H23N3S/c1-3-4-11-9-14(19)17-15(16-11)10-7-12-5-6-13(8-10)18(12)2/h9-10,12-13H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyBSWCLISMGXLGDP-UHFFFAOYSA-N
XLogP3.43
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.43
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-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
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
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
CID 106476369
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

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475100) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is BSWCLISMGXLGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-3-4-11-9-14(19)17-15(16-11)10-7-12-5-6-13(8-10)18(12)2/h9-10,12-13H,3-8H2,1-2H3,(H,16,17,19).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 277.44 g/mol, XLogP of 3.43, 3 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)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).