1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C19H29IN4O2S2 — CID 111940166

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-5-20-18(21-12-15-10-11-26-14-15)22-13-16-8-6-7-9-17(16)27(24,25)23-19(2,3)4;/h6-11,14,23H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyOVTXHXLZESYLRY-UHFFFAOYSA-N
MW536.51 g/mol
LogP3.70
Rot. Bonds7

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940166) has the molecular formula C19H29IN4O2S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940166
Molecular FormulaC19H29IN4O2S2
Molecular Weight536.51 g/mol
Exact Mass536.08
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-5-20-18(21-12-15-10-11-26-14-15)22-13-16-8-6-7-9-17(16)27(24,25)23-19(2,3)4;/h6-11,14,23H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyOVTXHXLZESYLRY-UHFFFAOYSA-N
XLogP3.70
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.70
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-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264847
1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940464
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
1-ethyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940626
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111902797
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939965
1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941006
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000668

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940166) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OVTXHXLZESYLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2.HI/c1-5-20-18(21-12-15-10-11-26-14-15)22-13-16-8-6-7-9-17(16)27(24,25)23-19(2,3)4;/h6-11,14,23H,5,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).