N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C11H19F3IN3S — CID 120973504

IUPACN'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(C(F)(F)F)CCC1)N1CCSCC1
InChIInChI=1S/C11H18F3N3S.HI/c12-11(13,14)10(2-1-3-10)8-16-9(15)17-4-6-18-7-5-17;/h1-8H2,(H2,15,16);1H
InChIKeyMCRONGFQVRNPTA-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.70
Rot. Bonds2

About N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 120973504) has the molecular formula C11H19F3IN3S and a molecular weight of 409.26 g/mol. Its IUPAC name is N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID120973504
Molecular FormulaC11H19F3IN3S
Molecular Weight409.26 g/mol
Exact Mass409.03
IUPAC NameN'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(C(F)(F)F)CCC1)N1CCSCC1
InChIInChI=1S/C11H18F3N3S.HI/c12-11(13,14)10(2-1-3-10)8-16-9(15)17-4-6-18-7-5-17;/h1-8H2,(H2,15,16);1H
InChIKeyMCRONGFQVRNPTA-UHFFFAOYSA-N
XLogP2.70
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 120973504) is N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC1(C(F)(F)F)CCC1)N1CCSCC1.
What is the InChIKey of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is MCRONGFQVRNPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S.HI/c12-11(13,14)10(2-1-3-10)8-16-9(15)17-4-6-18-7-5-17;/h1-8H2,(H2,15,16);1H.
What are the key properties of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 409.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120973504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).