(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'}

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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).