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

C20H31IN4O2S2 — CID 110951743

IUPAC1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N\C)N(C)Cc2ccccc2)s1.I
InChIInChI=1S/C20H30N4O2S2.HI/c1-5-24(6-2)28(25,26)19-13-12-18(27-19)14-15-22-20(21-3)23(4)16-17-10-8-7-9-11-17;/h7-13H,5-6,14-16H2,1-4H3,(H,21,22);1H
InChIKeyJEYMLXNXXQRCOM-UHFFFAOYSA-N
MW550.53 g/mol
LogP3.65
Rot. Bonds9

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

1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 110951743) has the molecular formula C20H31IN4O2S2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID110951743
Molecular FormulaC20H31IN4O2S2
Molecular Weight550.53 g/mol
Exact Mass550.09
IUPAC Name1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N\C)N(C)Cc2ccccc2)s1.I
InChIInChI=1S/C20H30N4O2S2.HI/c1-5-24(6-2)28(25,26)19-13-12-18(27-19)14-15-22-20(21-3)23(4)16-17-10-8-7-9-11-17;/h7-13H,5-6,14-16H2,1-4H3,(H,21,22);1H
InChIKeyJEYMLXNXXQRCOM-UHFFFAOYSA-N
XLogP3.65
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
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-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855628
N-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984951
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
2-[5-[benzyl(ethyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 45297292
N-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211375
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938693
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide (CID 110951743) is 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N\C)N(C)Cc2ccccc2)s1.I.
What is the InChIKey of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is JEYMLXNXXQRCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2.HI/c1-5-24(6-2)28(25,26)19-13-12-18(27-19)14-15-22-20(21-3)23(4)16-17-10-8-7-9-11-17;/h7-13H,5-6,14-16H2,1-4H3,(H,21,22);1H.
What are the key properties of 1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 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]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110951743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).