2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide

C16H29IN4O2S — CID 111130565

IUPAC2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(CS(=O)(=O)NC)c1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-4-5-6-10-19-16(17-2)20-12-14-8-7-9-15(11-14)13-23(21,22)18-3;/h7-9,11,18H,4-6,10,12-13H2,1-3H3,(H2,17,19,20);1H
InChIKeyKUOTWFHYKSPPJD-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.21
Rot. Bonds9

About 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide

2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide (PubChem CID 111130565) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
PubChem CID111130565
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(CS(=O)(=O)NC)c1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-4-5-6-10-19-16(17-2)20-12-14-8-7-9-15(11-14)13-23(21,22)18-3;/h7-9,11,18H,4-6,10,12-13H2,1-3H3,(H2,17,19,20);1H
InChIKeyKUOTWFHYKSPPJD-UHFFFAOYSA-N
XLogP2.21
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111390487
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111883116
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111398381
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259499
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide (CID 111130565) is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1cccc(CS(=O)(=O)NC)c1.I.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide?
The InChIKey is KUOTWFHYKSPPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-4-5-6-10-19-16(17-2)20-12-14-8-7-9-15(11-14)13-23(21,22)18-3;/h7-9,11,18H,4-6,10,12-13H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide?
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111130565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).