2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide

C12H18F3IN4OS — CID 120661765

IUPAC2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/CCc2nc(C(F)(F)F)cs2)CCO1.I
InChIInChI=1S/C12H17F3N4OS.HI/c1-8-6-19(4-5-20-8)11(16)17-3-2-10-18-9(7-21-10)12(13,14)15;/h7-8H,2-6H2,1H3,(H2,16,17);1H
InChIKeyDAAVBFZMVOENQY-UHFFFAOYSA-N
MW450.27 g/mol
LogP2.36
Rot. Bonds3

About 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide

2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 120661765) has the molecular formula C12H18F3IN4OS and a molecular weight of 450.27 g/mol. Its IUPAC name is 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID120661765
Molecular FormulaC12H18F3IN4OS
Molecular Weight450.27 g/mol
Exact Mass450.02
IUPAC Name2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/CCc2nc(C(F)(F)F)cs2)CCO1.I
InChIInChI=1S/C12H17F3N4OS.HI/c1-8-6-19(4-5-20-8)11(16)17-3-2-10-18-9(7-21-10)12(13,14)15;/h7-8H,2-6H2,1H3,(H2,16,17);1H
InChIKeyDAAVBFZMVOENQY-UHFFFAOYSA-N
XLogP2.36
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide (CID 120661765) is 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide is CC1CN(/C(N)=N/CCc2nc(C(F)(F)F)cs2)CCO1.I.
What is the InChIKey of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is DAAVBFZMVOENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS.HI/c1-8-6-19(4-5-20-8)11(16)17-3-2-10-18-9(7-21-10)12(13,14)15;/h7-8H,2-6H2,1H3,(H2,16,17);1H.
What are the key properties of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 450.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120661765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).