2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide

C15H29IN4O2S2 — CID 111128758

IUPAC2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)s1)NCC.I
InChIInChI=1S/C15H28N4O2S2.HI/c1-5-7-8-11-17-15(16-6-2)18-12-13-9-10-14(22-13)23(20,21)19(3)4;/h9-10H,5-8,11-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyOQHPXXAVSOVRMM-UHFFFAOYSA-N
MW488.46 g/mol
LogP2.86
Rot. Bonds9

About 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide (PubChem CID 111128758) has the molecular formula C15H29IN4O2S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
PubChem CID111128758
Molecular FormulaC15H29IN4O2S2
Molecular Weight488.46 g/mol
Exact Mass488.08
IUPAC Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)s1)NCC.I
InChIInChI=1S/C15H28N4O2S2.HI/c1-5-7-8-11-17-15(16-6-2)18-12-13-9-10-14(22-13)23(20,21)19(3)4;/h9-10H,5-8,11-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyOQHPXXAVSOVRMM-UHFFFAOYSA-N
XLogP2.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609663
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109476853
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476854
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937479
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111160691
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111128559
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide (CID 111128758) is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)s1)NCC.I.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The InChIKey is OQHPXXAVSOVRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S2.HI/c1-5-7-8-11-17-15(16-6-2)18-12-13-9-10-14(22-13)23(20,21)19(3)4;/h9-10H,5-8,11-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).