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

C18H35IN4O4S2 — CID 111405286

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCCOCCOC)s1.I
InChIInChI=1S/C18H34N4O4S2.HI/c1-5-22(6-2)28(23,24)17-9-8-16(27-17)10-12-21-18(19-3)20-11-7-13-26-15-14-25-4;/h8-9H,5-7,10-15H2,1-4H3,(H2,19,20,21);1H
InChIKeySPGTYCDVLBTHTO-UHFFFAOYSA-N
MW562.54 g/mol
LogP2.16
Rot. Bonds14

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

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111405286) has the molecular formula C18H35IN4O4S2 and a molecular weight of 562.54 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111405286
Molecular FormulaC18H35IN4O4S2
Molecular Weight562.54 g/mol
Exact Mass562.11
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCCOCCOC)s1.I
InChIInChI=1S/C18H34N4O4S2.HI/c1-5-22(6-2)28(23,24)17-9-8-16(27-17)10-12-21-18(19-3)20-11-7-13-26-15-14-25-4;/h8-9H,5-7,10-15H2,1-4H3,(H2,19,20,21);1H
InChIKeySPGTYCDVLBTHTO-UHFFFAOYSA-N
XLogP2.16
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971830
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110976239
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704203
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
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]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019504
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111128559
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]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710196

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111405286) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCCOCCOC)s1.I.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is SPGTYCDVLBTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4S2.HI/c1-5-22(6-2)28(23,24)17-9-8-16(27-17)10-12-21-18(19-3)20-11-7-13-26-15-14-25-4;/h8-9H,5-7,10-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 562.54 g/mol, XLogP of 2.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111405286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).