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

C15H27IN4O2S2 — CID 111609761

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)SC.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-15(2,22-5)11-19-14(16-3)18-10-12-7-6-8-13(9-12)23(20,21)17-4;/h6-9,17H,10-11H2,1-5H3,(H2,16,18,19);1H
InChIKeyWMGVCNDPDCEJRE-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.02
Rot. Bonds7

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

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111609761) has the molecular formula C15H27IN4O2S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111609761
Molecular FormulaC15H27IN4O2S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)SC.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-15(2,22-5)11-19-14(16-3)18-10-12-7-6-8-13(9-12)23(20,21)17-4;/h6-9,17H,10-11H2,1-5H3,(H2,16,18,19);1H
InChIKeyWMGVCNDPDCEJRE-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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'}

Analyze 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581501
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111624851
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111569116
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111690261
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
1-(furan-2-ylmethyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110933933
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111609765
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855343
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852839

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111609761) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)SC.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WMGVCNDPDCEJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2.HI/c1-15(2,22-5)11-19-14(16-3)18-10-12-7-6-8-13(9-12)23(20,21)17-4;/h6-9,17H,10-11H2,1-5H3,(H2,16,18,19);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111609761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).