N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide

C13H26IN3OS — CID 111823018

IUPACN'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOC1(C)CC(/N=C(\N)N2CCSCC2)C1(C)C.I
InChIInChI=1S/C13H25N3OS.HI/c1-12(2)10(9-13(12,3)17-4)15-11(14)16-5-7-18-8-6-16;/h10H,5-9H2,1-4H3,(H2,14,15);1H
InChIKeyKZTNMCYKBAUKOT-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.17
Rot. Bonds2

About N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide

N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111823018) has the molecular formula C13H26IN3OS and a molecular weight of 399.34 g/mol. Its IUPAC name is N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111823018
Molecular FormulaC13H26IN3OS
Molecular Weight399.34 g/mol
Exact Mass399.08
IUPAC NameN'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOC1(C)CC(/N=C(\N)N2CCSCC2)C1(C)C.I
InChIInChI=1S/C13H25N3OS.HI/c1-12(2)10(9-13(12,3)17-4)15-11(14)16-5-7-18-8-6-16;/h10H,5-9H2,1-4H3,(H2,14,15);1H
InChIKeyKZTNMCYKBAUKOT-UHFFFAOYSA-N
XLogP2.17
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.17
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'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide (CID 111823018) is N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide is COC1(C)CC(/N=C(\N)N2CCSCC2)C1(C)C.I.
What is the InChIKey of N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KZTNMCYKBAUKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS.HI/c1-12(2)10(9-13(12,3)17-4)15-11(14)16-5-7-18-8-6-16;/h10H,5-9H2,1-4H3,(H2,14,15);1H.
What are the key properties of N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide?
N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 399.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxy-2,2,3-trimethylcyclobutyl)thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111823018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).