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

C20H30F3IN4OS — CID 111421124

IUPAC1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C20H29F3N4OS.HI/c1-2-24-18(25-13-16-3-5-17(6-4-16)20(21,22)23)26-14-19(7-12-29-15-19)27-8-10-28-11-9-27;/h3-6H,2,7-15H2,1H3,(H2,24,25,26);1H
InChIKeyGPLPONCCFPGLHT-UHFFFAOYSA-N
MW558.45 g/mol
LogP3.59
Rot. Bonds6

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

1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111421124) has the molecular formula C20H30F3IN4OS and a molecular weight of 558.45 g/mol. Its IUPAC name is 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111421124
Molecular FormulaC20H30F3IN4OS
Molecular Weight558.45 g/mol
Exact Mass558.11
IUPAC Name1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C20H29F3N4OS.HI/c1-2-24-18(25-13-16-3-5-17(6-4-16)20(21,22)23)26-14-19(7-12-29-15-19)27-8-10-28-11-9-27;/h3-6H,2,7-15H2,1H3,(H2,24,25,26);1H
InChIKeyGPLPONCCFPGLHT-UHFFFAOYSA-N
XLogP3.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 53.59
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-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394518
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111889354
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111889355
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109417317
1-ethyl-2-(furan-2-ylmethyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110937224
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111864919
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111315695
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111611026
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111672994

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111421124) is 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GPLPONCCFPGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4OS.HI/c1-2-24-18(25-13-16-3-5-17(6-4-16)20(21,22)23)26-14-19(7-12-29-15-19)27-8-10-28-11-9-27;/h3-6H,2,7-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111421124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).