1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C17H31IN4O2S — CID 111151607

IUPAC1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-6-11-19-17(18-4)20-12-15-9-7-8-10-16(15)13-24(22,23)21-14(2)3;/h7-10,14,21H,5-6,11-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyWFTFWHLAQLKRAL-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.60
Rot. Bonds9

About 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111151607) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111151607
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-6-11-19-17(18-4)20-12-15-9-7-8-10-16(15)13-24(22,23)21-14(2)3;/h7-10,14,21H,5-6,11-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyWFTFWHLAQLKRAL-UHFFFAOYSA-N
XLogP2.60
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.60
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-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905737
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778
2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111212500
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111405168
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111361890
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196513
2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111159888

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111151607) is 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.I.
What is the InChIKey of 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WFTFWHLAQLKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-5-6-11-19-17(18-4)20-12-15-9-7-8-10-16(15)13-24(22,23)21-14(2)3;/h7-10,14,21H,5-6,11-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).