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

C12H17F3N4OS — CID 120661766

IUPAC2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide
SMILESCC1CN(/C(N)=N/CCc2nc(C(F)(F)F)cs2)CCO1
InChIInChI=1S/C12H17F3N4OS/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)
InChIKeyBYXAYLSCQUYRRB-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.74
Rot. Bonds3

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

2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide (PubChem CID 120661766) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide.

Molecular Properties

Compound Name2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide
PubChem CID120661766
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide
SMILESCC1CN(/C(N)=N/CCc2nc(C(F)(F)F)cs2)CCO1
InChIInChI=1S/C12H17F3N4OS/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)
InChIKeyBYXAYLSCQUYRRB-UHFFFAOYSA-N
XLogP1.74
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.74
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'}

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Related Compounds

4-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]morpholine
CID 1477932
(2S,6R)-2,6-dimethyl-N'-[2-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide
CID 136589466
(2S)-1-morpholin-4-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-ol
CID 164642474
4-Methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
CID 53529978
4-Methyl-2-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
CID 53620641
2-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]morpholine
CID 66000677
4-methyl-2-[(2S)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
CID 95345942
4-methyl-2-[(2R)-2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
CID 98761299
3-Ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109455490
1-[[2-(1-Methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109456727
1-[[2-(1-Methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109456728
4-(3-methoxypropoxy)-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboximidamide
CID 109508435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide?
The IUPAC name of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide (CID 120661766) is 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide.
What is the SMILES notation for 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide?
The canonical SMILES for 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide is CC1CN(/C(N)=N/CCc2nc(C(F)(F)F)cs2)CCO1.
What is the InChIKey of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide?
The InChIKey is BYXAYLSCQUYRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/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).
What are the key properties of 2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide?
2-methyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]morpholine-4-carboximidamide has a molecular weight of 322.36 g/mol, XLogP of 1.74, 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 is sourced from PubChem (CID 120661766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).