2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C16H23N3S — CID 106477137

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCCC3)C2
InChIInChI=1S/C16H23N3S/c1-19-11-6-7-12(19)9-10(8-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h10-12H,2-9H2,1H3,(H,17,18,20)
InChIKeyPEAOFWDJVYEXMB-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.36
Rot. Bonds1

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477137) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477137
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCCC3)C2
InChIInChI=1S/C16H23N3S/c1-19-11-6-7-12(19)9-10(8-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h10-12H,2-9H2,1H3,(H,17,18,20)
InChIKeyPEAOFWDJVYEXMB-UHFFFAOYSA-N
XLogP3.36
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.36
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-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)-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
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479291
5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106479561

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477137) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CN1C2CCC1CC(c1nc(=S)c3c([nH]1)CCCC3)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is PEAOFWDJVYEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-19-11-6-7-12(19)9-10(8-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h10-12H,2-9H2,1H3,(H,17,18,20).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 289.45 g/mol, XLogP of 3.36, 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)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).