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

C12H21N3OS — CID 136819544

IUPACN-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCN1CCC(/N=C2/NC3(CCOCC3)CS2)C1
InChIInChI=1S/C12H21N3OS/c1-15-5-2-10(8-15)13-11-14-12(9-17-11)3-6-16-7-4-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyRVTMGWFMAFJAKF-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.93
Rot. Bonds1

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

N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819544) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819544
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCN1CCC(/N=C2/NC3(CCOCC3)CS2)C1
InChIInChI=1S/C12H21N3OS/c1-15-5-2-10(8-15)13-11-14-12(9-17-11)3-6-16-7-4-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyRVTMGWFMAFJAKF-UHFFFAOYSA-N
XLogP0.93
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.93
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-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
N-[(1-methylpiperidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819605
N-(3-methylcyclohexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819501
1-methyl-3-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)pyrrolidin-2-one
CID 136730472
N-(2,2-dimethylcyclopropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819626
N-(1,3-dimethylpiperidin-4-yl)-8-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136929330
N-(1,3-dimethylpiperidin-4-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136929334
N-(1-cyclopropylethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819509
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003287
N-[(2-methylcyclopentyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730395
N-(1-cyclopropylbutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819704
N-pentan-3-yl-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819447

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819544) is N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is CN1CCC(/N=C2/NC3(CCOCC3)CS2)C1.
What is the InChIKey of N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is RVTMGWFMAFJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-15-5-2-10(8-15)13-11-14-12(9-17-11)3-6-16-7-4-12/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 255.39 g/mol, XLogP of 0.93, 1 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)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).