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

C19H29IN4O2S2 — CID 111940464

IUPAC1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-4-20-19(21-11-16-9-10-26-13-16)22-12-17-7-5-6-8-18(17)14-27(24,25)23-15(2)3;/h5-10,13,15,23H,4,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJHCSXCSIMUCWOG-UHFFFAOYSA-N
MW536.51 g/mol
LogP3.45
Rot. Bonds9

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

1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940464) has the molecular formula C19H29IN4O2S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940464
Molecular FormulaC19H29IN4O2S2
Molecular Weight536.51 g/mol
Exact Mass536.08
IUPAC Name1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-4-20-19(21-11-16-9-10-26-13-16)22-12-17-7-5-6-8-18(17)14-27(24,25)23-15(2)3;/h5-10,13,15,23H,4,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJHCSXCSIMUCWOG-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

1-ethyl-2-[(3-methylphenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899760
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111231188
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
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]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940166
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
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-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703444
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940464) is 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccccc1CS(=O)(=O)NC(C)C.I.
What is the InChIKey of 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JHCSXCSIMUCWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2.HI/c1-4-20-19(21-11-16-9-10-26-13-16)22-12-17-7-5-6-8-18(17)14-27(24,25)23-15(2)3;/h5-10,13,15,23H,4,11-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).