2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H29IN4O2S2 — CID 111674087

IUPAC2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-15(11-18-5-4-10-26-18)12-22-19(20-2)23-13-16-6-8-17(9-7-16)14-27(24,25)21-3;/h4-10,15,21H,11-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyHXUWBHWMMNVAQQ-UHFFFAOYSA-N
MW536.51 g/mol
LogP2.96
Rot. Bonds9

About 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111674087) has the molecular formula C19H29IN4O2S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111674087
Molecular FormulaC19H29IN4O2S2
Molecular Weight536.51 g/mol
Exact Mass536.08
IUPAC Name2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-15(11-18-5-4-10-26-18)12-22-19(20-2)23-13-16-6-8-17(9-7-16)14-27(24,25)21-3;/h4-10,15,21H,11-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyHXUWBHWMMNVAQQ-UHFFFAOYSA-N
XLogP2.96
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 52.96
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

2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673272
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111178432
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673042
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259499
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
methyl N-[4-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111673932
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673687
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673688
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111673734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111674087) is 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Cc1cccs1.I.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is HXUWBHWMMNVAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2.HI/c1-15(11-18-5-4-10-26-18)12-22-19(20-2)23-13-16-6-8-17(9-7-16)14-27(24,25)21-3;/h4-10,15,21H,11-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111674087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).