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

C13H22F3IN4O2S — CID 111689553

IUPAC1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H21F3N4O2S.HI/c1-17-12(19-5-6-22-8-7-21-2)18-4-3-11-20-10(9-23-11)13(14,15)16;/h9H,3-8H2,1-2H3,(H2,17,18,19);1H
InChIKeyMBQOQSBMDLEFSJ-UHFFFAOYSA-N
MW482.31 g/mol
LogP2.15
Rot. Bonds9

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

1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689553) has the molecular formula C13H22F3IN4O2S and a molecular weight of 482.31 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111689553
Molecular FormulaC13H22F3IN4O2S
Molecular Weight482.31 g/mol
Exact Mass482.05
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H21F3N4O2S.HI/c1-17-12(19-5-6-22-8-7-21-2)18-4-3-11-20-10(9-23-11)13(14,15)16;/h9H,3-8H2,1-2H3,(H2,17,18,19);1H
InChIKeyMBQOQSBMDLEFSJ-UHFFFAOYSA-N
XLogP2.15
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687515
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687516
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880
methyl 2-methyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111687593
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688949
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688297
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689548
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688317
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689553) is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCOC)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is MBQOQSBMDLEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O2S.HI/c1-17-12(19-5-6-22-8-7-21-2)18-4-3-11-20-10(9-23-11)13(14,15)16;/h9H,3-8H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 482.31 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).