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

C16H25N3S — CID 106475863

IUPAC6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)cc(C(C)(C)C)[nH]1)C2
InChIInChI=1S/C16H25N3S/c1-16(2,3)13-9-14(20)18-15(17-13)10-7-11-5-6-12(8-10)19(11)4/h9-12H,5-8H2,1-4H3,(H,17,18,20)
InChIKeyJZCFJJJRVBBYTC-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.78
Rot. Bonds1

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

6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106475863) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106475863
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)cc(C(C)(C)C)[nH]1)C2
InChIInChI=1S/C16H25N3S/c1-16(2,3)13-9-14(20)18-15(17-13)10-7-11-5-6-12(8-10)19(11)4/h9-12H,5-8H2,1-4H3,(H,17,18,20)
InChIKeyJZCFJJJRVBBYTC-UHFFFAOYSA-N
XLogP3.78
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478656

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (CID 106475863) is 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is CN1C2CCC1CC(c1nc(=S)cc(C(C)(C)C)[nH]1)C2.
What is the InChIKey of 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is JZCFJJJRVBBYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-16(2,3)13-9-14(20)18-15(17-13)10-7-11-5-6-12(8-10)19(11)4/h9-12H,5-8H2,1-4H3,(H,17,18,20).
What are the key properties of 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 291.46 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).