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

C19H28F3IN4OS — CID 111267912

IUPAC2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C19H27F3N4OS.HI/c1-23-17(24-12-15-3-2-4-16(11-15)19(20,21)22)25-13-18(5-10-28-14-18)26-6-8-27-9-7-26;/h2-4,11H,5-10,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyHEHZLTGLQHUXHV-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.20
Rot. Bonds5

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

2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267912) has the molecular formula C19H28F3IN4OS and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111267912
Molecular FormulaC19H28F3IN4OS
Molecular Weight544.43 g/mol
Exact Mass544.10
IUPAC Name2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C19H27F3N4OS.HI/c1-23-17(24-12-15-3-2-4-16(11-15)19(20,21)22)25-13-18(5-10-28-14-18)26-6-8-27-9-7-26;/h2-4,11H,5-10,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyHEHZLTGLQHUXHV-UHFFFAOYSA-N
XLogP3.20
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.20
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

2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421124
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111660194
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111591222
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111718991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267912) is 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HEHZLTGLQHUXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4OS.HI/c1-23-17(24-12-15-3-2-4-16(11-15)19(20,21)22)25-13-18(5-10-28-14-18)26-6-8-27-9-7-26;/h2-4,11H,5-10,12-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).