N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C13H23N3OS — CID 136819525

IUPACN-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCN1CCC(C/N=C2/NC3(CCOCC3)CS2)C1
InChIInChI=1S/C13H23N3OS/c1-16-5-2-11(9-16)8-14-12-15-13(10-18-12)3-6-17-7-4-13/h11H,2-10H2,1H3,(H,14,15)
InChIKeyWLDACZVFQKNIGE-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.18
Rot. Bonds2

About N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819525) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819525
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCN1CCC(C/N=C2/NC3(CCOCC3)CS2)C1
InChIInChI=1S/C13H23N3OS/c1-16-5-2-11(9-16)8-14-12-15-13(10-18-12)3-6-17-7-4-13/h11H,2-10H2,1H3,(H,14,15)
InChIKeyWLDACZVFQKNIGE-UHFFFAOYSA-N
XLogP1.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpiperidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819605
N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819544
N-[(2-methylcyclopentyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730395
7-methyl-N-(oxan-4-ylmethyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 135998387
8-methyl-N-[(2-methyloxolan-3-yl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136905813
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
1-methyl-3-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)pyrrolidin-2-one
CID 136730472
N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819488
N-methyl-N-[1-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)propan-2-yl]cyclopropanamine
CID 136730454
4,4-diethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazolidin-2-imine
CID 135977043
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819639
N-(1-cyclopropylbutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819704

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819525) is N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is CN1CCC(C/N=C2/NC3(CCOCC3)CS2)C1.
What is the InChIKey of N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is WLDACZVFQKNIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-16-5-2-11(9-16)8-14-12-15-13(10-18-12)3-6-17-7-4-13/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 269.41 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).