1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C18H24F3IN4OS — CID 111858088

IUPAC1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1cnc(C)s1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-3-22-17(25-10-16-9-23-13(2)27-16)24-8-14-4-6-15(7-5-14)11-26-12-18(19,20)21;/h4-7,9H,3,8,10-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyURSHYTMLQCTVDH-UHFFFAOYSA-N
MW528.38 g/mol
LogP4.40
Rot. Bonds8

About 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111858088) has the molecular formula C18H24F3IN4OS and a molecular weight of 528.38 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111858088
Molecular FormulaC18H24F3IN4OS
Molecular Weight528.38 g/mol
Exact Mass528.07
IUPAC Name1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1cnc(C)s1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-3-22-17(25-10-16-9-23-13(2)27-16)24-8-14-4-6-15(7-5-14)11-26-12-18(19,20)21;/h4-7,9H,3,8,10-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyURSHYTMLQCTVDH-UHFFFAOYSA-N
XLogP4.40
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
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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Related Compounds

1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857533
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856887
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857693
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111845749
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857249
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535213
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411207
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111858088) is 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1cnc(C)s1.I.
What is the InChIKey of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is URSHYTMLQCTVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS.HI/c1-3-22-17(25-10-16-9-23-13(2)27-16)24-8-14-4-6-15(7-5-14)11-26-12-18(19,20)21;/h4-7,9H,3,8,10-12H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).