1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C15H27IN4O2S2 — CID 111611729

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC(C)(C)SC.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-15(2,22-4)11-18-14(16-3)17-10-12-8-6-7-9-13(12)19-23(5,20)21;/h6-9,19H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyCDVRPBBYZGQKGZ-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.48
Rot. Bonds7

About 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611729) has the molecular formula C15H27IN4O2S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111611729
Molecular FormulaC15H27IN4O2S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC(C)(C)SC.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-15(2,22-4)11-18-14(16-3)17-10-12-8-6-7-9-13(12)19-23(5,20)21;/h6-9,19H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyCDVRPBBYZGQKGZ-UHFFFAOYSA-N
XLogP2.48
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
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-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582689
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111569368
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111569369
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968811
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611729) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC(C)(C)SC.I.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is CDVRPBBYZGQKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2.HI/c1-15(2,22-4)11-18-14(16-3)17-10-12-8-6-7-9-13(12)19-23(5,20)21;/h6-9,19H,10-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).