1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H27F3IN3OS — CID 111513815

IUPAC1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H26F3N3OS.HI/c1-3-22-16(24-13-17(26-2)7-9-25-10-8-17)23-12-14-5-4-6-15(11-14)18(19,20)21;/h4-6,11H,3,7-10,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyFGWWQFOYGJOONX-UHFFFAOYSA-N
MW517.40 g/mol
LogP4.29
Rot. Bonds6

About 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111513815) has the molecular formula C18H27F3IN3OS and a molecular weight of 517.40 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111513815
Molecular FormulaC18H27F3IN3OS
Molecular Weight517.40 g/mol
Exact Mass517.09
IUPAC Name1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H26F3N3OS.HI/c1-3-22-16(24-13-17(26-2)7-9-25-10-8-17)23-12-14-5-4-6-15(11-14)18(19,20)21;/h4-6,11H,3,7-10,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyFGWWQFOYGJOONX-UHFFFAOYSA-N
XLogP4.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.40
LogP ≤ 54.29
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

1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111520937
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690057
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111690139
2-benzyl-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine
CID 111826052
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111517302
1-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572011
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111139862
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690141

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111513815) is 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1(SC)CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FGWWQFOYGJOONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3OS.HI/c1-3-22-16(24-13-17(26-2)7-9-25-10-8-17)23-12-14-5-4-6-15(11-14)18(19,20)21;/h4-6,11H,3,7-10,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 517.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).