2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C13H21F3IN5OS — CID 111615849

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCOCC1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H20F3N5OS.HI/c1-17-12(18-2-3-21-4-6-22-7-5-21)19-8-11-20-10(9-23-11)13(14,15)16;/h9H,2-8H2,1H3,(H2,17,18,19);1H
InChIKeyFZZAJPYDKXPYPW-UHFFFAOYSA-N
MW479.31 g/mol
LogP1.78
Rot. Bonds5

About 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615849) has the molecular formula C13H21F3IN5OS and a molecular weight of 479.31 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111615849
Molecular FormulaC13H21F3IN5OS
Molecular Weight479.31 g/mol
Exact Mass479.05
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCOCC1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H20F3N5OS.HI/c1-17-12(18-2-3-21-4-6-22-7-5-21)19-8-11-20-10(9-23-11)13(14,15)16;/h9H,2-8H2,1H3,(H2,17,18,19);1H
InChIKeyFZZAJPYDKXPYPW-UHFFFAOYSA-N
XLogP1.78
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615849) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCOCC1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is FZZAJPYDKXPYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5OS.HI/c1-17-12(18-2-3-21-4-6-22-7-5-21)19-8-11-20-10(9-23-11)13(14,15)16;/h9H,2-8H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 479.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).