1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H31IN4O2S3 — CID 111704203

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCC(C)c2ccsc2)s1.I
InChIInChI=1S/C19H30N4O2S3.HI/c1-5-23(6-2)28(24,25)18-8-7-17(27-18)9-11-21-19(20-4)22-13-15(3)16-10-12-26-14-16;/h7-8,10,12,14-15H,5-6,9,11,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyWTOAJUBVHKCHEI-UHFFFAOYSA-N
MW570.59 g/mol
LogP3.97
Rot. Bonds10

About 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704203) has the molecular formula C19H31IN4O2S3 and a molecular weight of 570.59 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704203
Molecular FormulaC19H31IN4O2S3
Molecular Weight570.59 g/mol
Exact Mass570.07
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCC(C)c2ccsc2)s1.I
InChIInChI=1S/C19H30N4O2S3.HI/c1-5-23(6-2)28(24,25)18-8-7-17(27-18)9-11-21-19(20-4)22-13-15(3)16-10-12-26-14-16;/h7-8,10,12,14-15H,5-6,9,11,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyWTOAJUBVHKCHEI-UHFFFAOYSA-N
XLogP3.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
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]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940890
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
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-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704506
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703727

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704203) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCC(C)c2ccsc2)s1.I.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is WTOAJUBVHKCHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S3.HI/c1-5-23(6-2)28(24,25)18-8-7-17(27-18)9-11-21-19(20-4)22-13-15(3)16-10-12-26-14-16;/h7-8,10,12,14-15H,5-6,9,11,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 570.59 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).