1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C17H27F3IN3OS — CID 111609693

IUPAC1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC(C)(C)SC.I
InChIInChI=1S/C17H26F3N3OS.HI/c1-5-21-15(23-11-16(2,3)25-4)22-10-13-7-6-8-14(9-13)24-12-17(18,19)20;/h6-9H,5,10-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyNPQVKQMAEMTGBB-UHFFFAOYSA-N
MW505.39 g/mol
LogP4.44
Rot. Bonds8

About 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111609693) has the molecular formula C17H27F3IN3OS and a molecular weight of 505.39 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111609693
Molecular FormulaC17H27F3IN3OS
Molecular Weight505.39 g/mol
Exact Mass505.09
IUPAC Name1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC(C)(C)SC.I
InChIInChI=1S/C17H26F3N3OS.HI/c1-5-21-15(23-11-16(2,3)25-4)22-10-13-7-6-8-14(9-13)24-12-17(18,19)20;/h6-9H,5,10-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyNPQVKQMAEMTGBB-UHFFFAOYSA-N
XLogP4.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111611781
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111611522
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111314773
2-[[N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365197
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655887
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111190261
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111523174
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474490
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109477510
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111609693) is 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC(C)(C)SC.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NPQVKQMAEMTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3OS.HI/c1-5-21-15(23-11-16(2,3)25-4)22-10-13-7-6-8-14(9-13)24-12-17(18,19)20;/h6-9H,5,10-12H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 505.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111609693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).