1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H25IN4O2S2 — CID 111349683

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C17H24N4O2S2.HI/c1-18-17(19-11-10-15-8-6-12-24-15)20-13-14-7-4-5-9-16(14)25(22,23)21(2)3;/h4-9,12H,10-11,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyZOXHAOMUAQVTSF-UHFFFAOYSA-N
MW508.45 g/mol
LogP2.52
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111349683) has the molecular formula C17H25IN4O2S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111349683
Molecular FormulaC17H25IN4O2S2
Molecular Weight508.45 g/mol
Exact Mass508.05
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C17H24N4O2S2.HI/c1-18-17(19-11-10-15-8-6-12-24-15)20-13-14-7-4-5-9-16(14)25(22,23)21(2)3;/h4-9,12H,10-11,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyZOXHAOMUAQVTSF-UHFFFAOYSA-N
XLogP2.52
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.52
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-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351239
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417849

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111349683) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1ccccc1S(=O)(=O)N(C)C.I.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZOXHAOMUAQVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2.HI/c1-18-17(19-11-10-15-8-6-12-24-15)20-13-14-7-4-5-9-16(14)25(22,23)21(2)3;/h4-9,12H,10-11,13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111349683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).