2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C15H25F3IN3OS — CID 111581789

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C15H24F3N3OS.HI/c1-14(2,12-6-4-9-23-12)10-21-13(19-3)20-7-5-8-22-11-15(16,17)18;/h4,6,9H,5,7-8,10-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyNJNMWDYJPWMLEP-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.78
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111581789) has the molecular formula C15H25F3IN3OS and a molecular weight of 479.35 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111581789
Molecular FormulaC15H25F3IN3OS
Molecular Weight479.35 g/mol
Exact Mass479.07
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C15H24F3N3OS.HI/c1-14(2,12-6-4-9-23-12)10-21-13(19-3)20-7-5-8-22-11-15(16,17)18;/h4,6,9H,5,7-8,10-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyNJNMWDYJPWMLEP-UHFFFAOYSA-N
XLogP3.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111581180
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582305
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 109403770
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111582582
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111581789) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NJNMWDYJPWMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3OS.HI/c1-14(2,12-6-4-9-23-12)10-21-13(19-3)20-7-5-8-22-11-15(16,17)18;/h4,6,9H,5,7-8,10-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 479.35 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111581789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).