(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one

C15H20N3OPS — CID 143468638

IUPAC(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one
SMILESNC1CCC2(CC1)S/C(=N/P1CC3=CCCC=C31)NC2=O
InChIInChI=1S/C15H20N3OPS/c16-11-5-7-15(8-6-11)13(19)17-14(21-15)18-20-9-10-3-1-2-4-12(10)20/h3-4,11H,1-2,5-9,16H2,(H,17,18,19)
InChIKeyGFDOBLPKKNDEJE-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.86
Rot. Bonds1

About (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one

(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one (PubChem CID 143468638) has the molecular formula C15H20N3OPS and a molecular weight of 321.39 g/mol. Its IUPAC name is (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one
PubChem CID143468638
Molecular FormulaC15H20N3OPS
Molecular Weight321.39 g/mol
Exact Mass321.11
IUPAC Name(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one
SMILESNC1CCC2(CC1)S/C(=N/P1CC3=CCCC=C31)NC2=O
InChIInChI=1S/C15H20N3OPS/c16-11-5-7-15(8-6-11)13(19)17-14(21-15)18-20-9-10-3-1-2-4-12(10)20/h3-4,11H,1-2,5-9,16H2,(H,17,18,19)
InChIKeyGFDOBLPKKNDEJE-UHFFFAOYSA-N
XLogP2.86
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-(cyclohexylmethylimino)-8-methoxy-1-thia-3-azaspiro[4.5]decan-4-one
CID 135989077
2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595576
2-(cyclohexylmethylimino)-8-oxa-1-thia-3-azaspiro[4.5]decan-4-one
CID 135989643
2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 135989578
6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
CID 135509932
6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
CID 135399955
2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595559
4'-amino-6-fluorospiro[1H-indole-3,1'-cyclohexane]-2-one
CID 84627749
5-thia-7-azaspiro[3.4]octane-6,8-dione
CID 137401816
4-fluoro-4-(propoxymethyl)cyclohexan-1-amine
CID 112562319
2-[(1S)-1-(2-chlorophenyl)ethyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one
CID 135989486
4-amino-1-fluorocyclohexane-1-carboxylic acid
CID 71757909

Frequently Asked Questions

What is the IUPAC name of (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one?
The IUPAC name of (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one (CID 143468638) is (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one.
What is the SMILES notation for (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one?
The canonical SMILES for (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one is NC1CCC2(CC1)S/C(=N/P1CC3=CCCC=C31)NC2=O.
What is the InChIKey of (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one?
The InChIKey is GFDOBLPKKNDEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3OPS/c16-11-5-7-15(8-6-11)13(19)17-14(21-15)18-20-9-10-3-1-2-4-12(10)20/h3-4,11H,1-2,5-9,16H2,(H,17,18,19).
What are the key properties of (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one?
(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one has a molecular weight of 321.39 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 143468638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).