4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine

C18H27N3S — CID 137303194

IUPAC4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)S/C(=N\CCc1cccnc1)NC2(C)C
InChIInChI=1S/C18H27N3S/c1-14-6-9-18(10-7-14)17(2,3)21-16(22-18)20-12-8-15-5-4-11-19-13-15/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,20,21)
InChIKeyQALATJXYNDMYFQ-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.04
Rot. Bonds3

About 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine

4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine (PubChem CID 137303194) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
PubChem CID137303194
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)S/C(=N\CCc1cccnc1)NC2(C)C
InChIInChI=1S/C18H27N3S/c1-14-6-9-18(10-7-14)17(2,3)21-16(22-18)20-12-8-15-5-4-11-19-13-15/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,20,21)
InChIKeyQALATJXYNDMYFQ-UHFFFAOYSA-N
XLogP4.04
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Pyridine, 4-(2,2-dimethyl-5-phenyl-3-pyrrolidinyl)-, dihydrochloride, trans-(+-)-
CID 3045813
Pyridine, 4-(2,2-dimethyl-5-phenyl-3-pyrrolidinyl)-, dihydrochloride, cis-(+-)-
CID 3045815
Pyridine, 4-(2,2-diethyl-5-phenyl-3-pyrrolidinyl)-, dihydrochloride, cis-(+-)-
CID 3045819
3-[2-[2-(4,5-dihydro-1H-imidazol-2-yl)propyl]phenyl]pyridine
CID 122179424
4,4,8-trimethyl-N-(2-pyridin-2-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
CID 137289816
4,4,8-trimethyl-N-(pyridin-4-ylmethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
CID 137289936
4,4,8-trimethyl-N-(pyridin-3-ylmethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
CID 137314463
4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
CID 137317362
Pyridine, 4-(2,2-dimethyl-5-(4-methylphenyl)-3-pyrrolidinyl), dihydrochloride, cis-(+-)-
CID 3058130
3-methyl-N-[2-[(4,4,8-trimethyl-1-thia-3-azaspiro[4.5]decan-2-ylidene)amino]ethyl]pyridin-2-amine
CID 137316360
4,4,8-trimethyl-N-(2-pyridin-4-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine
CID 137317496
5,5-dimethyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 935285

Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine?
The IUPAC name of 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine (CID 137303194) is 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine is CC1CCC2(CC1)S/C(=N\CCc1cccnc1)NC2(C)C.
What is the InChIKey of 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine?
The InChIKey is QALATJXYNDMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-14-6-9-18(10-7-14)17(2,3)21-16(22-18)20-12-8-15-5-4-11-19-13-15/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,20,21).
What are the key properties of 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine?
4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine has a molecular weight of 317.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-N-(2-pyridin-3-ylethyl)-1-thia-3-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 137303194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).