1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C17H29IN4O4S2 — CID 111141924

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H28N4O4S2.HI/c1-17(2,3)21-27(24,25)15-8-6-5-7-13(15)11-19-16(18-4)20-14-9-10-26(22,23)12-14;/h5-8,14,21H,9-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyZNKIQZGZAXLHRS-UHFFFAOYSA-N
MW544.48 g/mol
LogP1.23
Rot. Bonds5

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111141924) has the molecular formula C17H29IN4O4S2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111141924
Molecular FormulaC17H29IN4O4S2
Molecular Weight544.48 g/mol
Exact Mass544.07
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H28N4O4S2.HI/c1-17(2,3)21-27(24,25)15-8-6-5-7-13(15)11-19-16(18-4)20-14-9-10-26(22,23)12-14;/h5-8,14,21H,9-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyZNKIQZGZAXLHRS-UHFFFAOYSA-N
XLogP1.23
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961234
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111827700
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111142469
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111761058
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111141924) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is ZNKIQZGZAXLHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S2.HI/c1-17(2,3)21-27(24,25)15-8-6-5-7-13(15)11-19-16(18-4)20-14-9-10-26(22,23)12-14;/h5-8,14,21H,9-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).