3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine

C12H22N2S — CID 67281312

IUPAC3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine
SMILES[H]/N=C1\SC2(CCCCC2)CN1CCCC
InChIInChI=1S/C12H22N2S/c1-2-3-9-14-10-12(15-11(14)13)7-5-4-6-8-12/h13H,2-10H2,1H3/b13-11-
InChIKeyRTQYUMVFZDFLBU-QBFSEMIESA-N
MW226.39 g/mol
LogP3.47
Rot. Bonds3

About 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine

3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine (PubChem CID 67281312) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine
PubChem CID67281312
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine
SMILES[H]/N=C1\SC2(CCCCC2)CN1CCCC
InChIInChI=1S/C12H22N2S/c1-2-3-9-14-10-12(15-11(14)13)7-5-4-6-8-12/h13H,2-10H2,1H3/b13-11-
InChIKeyRTQYUMVFZDFLBU-QBFSEMIESA-N
XLogP3.47
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine?
The IUPAC name of 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine (CID 67281312) is 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine is [H]/N=C1\SC2(CCCCC2)CN1CCCC.
What is the InChIKey of 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine?
The InChIKey is RTQYUMVFZDFLBU-QBFSEMIESA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-3-9-14-10-12(15-11(14)13)7-5-4-6-8-12/h13H,2-10H2,1H3/b13-11-.
What are the key properties of 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine?
3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine has a molecular weight of 226.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-thia-3-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 67281312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).