N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide

C13H24IN3OS — CID 111815663

IUPACN'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC1(C)C(/N=C(\N)N2CCSCC2)C2CCOC21.I
InChIInChI=1S/C13H23N3OS.HI/c1-13(2)10(9-3-6-17-11(9)13)15-12(14)16-4-7-18-8-5-16;/h9-11H,3-8H2,1-2H3,(H2,14,15);1H
InChIKeyXTCGXMKHXHLPGQ-UHFFFAOYSA-N
MW397.33 g/mol
LogP1.78
Rot. Bonds1

About N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide

N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111815663) has the molecular formula C13H24IN3OS and a molecular weight of 397.33 g/mol. Its IUPAC name is N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111815663
Molecular FormulaC13H24IN3OS
Molecular Weight397.33 g/mol
Exact Mass397.07
IUPAC NameN'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC1(C)C(/N=C(\N)N2CCSCC2)C2CCOC21.I
InChIInChI=1S/C13H23N3OS.HI/c1-13(2)10(9-3-6-17-11(9)13)15-12(14)16-4-7-18-8-5-16;/h9-11H,3-8H2,1-2H3,(H2,14,15);1H
InChIKeyXTCGXMKHXHLPGQ-UHFFFAOYSA-N
XLogP1.78
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide (CID 111815663) is N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide is CC1(C)C(/N=C(\N)N2CCSCC2)C2CCOC21.I.
What is the InChIKey of N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XTCGXMKHXHLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS.HI/c1-13(2)10(9-3-6-17-11(9)13)15-12(14)16-4-7-18-8-5-16;/h9-11H,3-8H2,1-2H3,(H2,14,15);1H.
What are the key properties of N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide?
N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 397.33 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111815663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).