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

C12H17N3S — CID 106476369

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
SMILESCN1C2CCC1CC(c1nccc(=S)[nH]1)C2
InChIInChI=1S/C12H17N3S/c1-15-9-2-3-10(15)7-8(6-9)12-13-5-4-11(16)14-12/h4-5,8-10H,2-3,6-7H2,1H3,(H,13,14,16)
InChIKeyLCSUOVUSIOIFRZ-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.48
Rot. Bonds1

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

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106476369) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
PubChem CID106476369
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
SMILESCN1C2CCC1CC(c1nccc(=S)[nH]1)C2
InChIInChI=1S/C12H17N3S/c1-15-9-2-3-10(15)7-8(6-9)12-13-5-4-11(16)14-12/h4-5,8-10H,2-3,6-7H2,1H3,(H,13,14,16)
InChIKeyLCSUOVUSIOIFRZ-UHFFFAOYSA-N
XLogP2.48
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.48
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
2-cycloheptyl-1H-pyrimidine-6-thione
CID 106476360
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
CID 106480830
5,6-dimethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 113839101

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione (CID 106476369) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione is CN1C2CCC1CC(c1nccc(=S)[nH]1)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is LCSUOVUSIOIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-15-9-2-3-10(15)7-8(6-9)12-13-5-4-11(16)14-12/h4-5,8-10H,2-3,6-7H2,1H3,(H,13,14,16).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 235.36 g/mol, XLogP of 2.48, 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).