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

C11H18F3N3S — CID 120973505

IUPACN'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(C(F)(F)F)CCC1)N1CCSCC1
InChIInChI=1S/C11H18F3N3S/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)
InChIKeyUSQNUSNNTFETSL-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.08
Rot. Bonds2

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

N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 120973505) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID120973505
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(C(F)(F)F)CCC1)N1CCSCC1
InChIInChI=1S/C11H18F3N3S/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)
InChIKeyUSQNUSNNTFETSL-UHFFFAOYSA-N
XLogP2.08
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.08
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide (CID 120973505) is N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide is N/C(=N\CC1(C(F)(F)F)CCC1)N1CCSCC1.
What is the InChIKey of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is USQNUSNNTFETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/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).
What are the key properties of N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[1-(trifluoromethyl)cyclobutyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 281.35 g/mol, XLogP of 2.08, 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 is sourced from PubChem (CID 120973505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).