1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide

C19H29IN4O2S2 — CID 110954511

IUPAC1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N\C)NCc2ccccc2)s1.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-4-23(5-2)27(24,25)18-12-11-17(26-18)13-14-21-19(20-3)22-15-16-9-7-6-8-10-16;/h6-12H,4-5,13-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyNIZHXLFITXGZEP-UHFFFAOYSA-N
MW536.51 g/mol
LogP3.30
Rot. Bonds9

About 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110954511) has the molecular formula C19H29IN4O2S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
PubChem CID110954511
Molecular FormulaC19H29IN4O2S2
Molecular Weight536.51 g/mol
Exact Mass536.08
IUPAC Name1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N\C)NCc2ccccc2)s1.I
InChIInChI=1S/C19H28N4O2S2.HI/c1-4-23(5-2)27(24,25)18-12-11-17(26-18)13-14-21-19(20-3)22-15-16-9-7-6-8-10-16;/h6-12H,4-5,13-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyNIZHXLFITXGZEP-UHFFFAOYSA-N
XLogP3.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951743
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855628
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586865
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971830
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704203
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019504
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940890
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938693
N-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984951
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111128559

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide (CID 110954511) is 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N\C)NCc2ccccc2)s1.I.
What is the InChIKey of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NIZHXLFITXGZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2.HI/c1-4-23(5-2)27(24,25)18-12-11-17(26-18)13-14-21-19(20-3)22-15-16-9-7-6-8-10-16;/h6-12H,4-5,13-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110954511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).