2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H33IN4O3S2 — CID 111611585

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCC(C)(C)SC.I
InChIInChI=1S/C19H32N4O3S2.HI/c1-19(2,27-4)15-22-18(20-3)21-13-16-7-5-6-8-17(16)14-28(24,25)23-9-11-26-12-10-23;/h5-8H,9-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyXSOWTKJHEZPVOY-UHFFFAOYSA-N
MW556.54 g/mol
LogP2.27
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111611585) has the molecular formula C19H33IN4O3S2 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111611585
Molecular FormulaC19H33IN4O3S2
Molecular Weight556.54 g/mol
Exact Mass556.10
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCC(C)(C)SC.I
InChIInChI=1S/C19H32N4O3S2.HI/c1-19(2,27-4)15-22-18(20-3)21-13-16-7-5-6-8-17(16)14-28(24,25)23-9-11-26-12-10-23;/h5-8H,9-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyXSOWTKJHEZPVOY-UHFFFAOYSA-N
XLogP2.27
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472426
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111898796
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111611677
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111707739
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111611678
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111611585) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCC(C)(C)SC.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XSOWTKJHEZPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S2.HI/c1-19(2,27-4)15-22-18(20-3)21-13-16-7-5-6-8-17(16)14-28(24,25)23-9-11-26-12-10-23;/h5-8H,9-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111611585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).