1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H31IN4O2S2 — CID 111149835

IUPAC1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.I
InChIInChI=1S/C17H30N4O2S2.HI/c1-3-5-11-19-17(18-4-2)20-14-15-9-10-16(24-15)25(22,23)21-12-7-6-8-13-21;/h9-10H,3-8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyIAWSGVGNLUHLTG-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.40
Rot. Bonds8

About 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111149835) has the molecular formula C17H31IN4O2S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111149835
Molecular FormulaC17H31IN4O2S2
Molecular Weight514.50 g/mol
Exact Mass514.09
IUPAC Name1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.I
InChIInChI=1S/C17H30N4O2S2.HI/c1-3-5-11-19-17(18-4-2)20-14-15-9-10-16(24-15)25(22,23)21-12-7-6-8-13-21;/h9-10H,3-8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyIAWSGVGNLUHLTG-UHFFFAOYSA-N
XLogP3.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.40
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

1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401
1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474912
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111528400
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111149835) is 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is IAWSGVGNLUHLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S2.HI/c1-3-5-11-19-17(18-4-2)20-14-15-9-10-16(24-15)25(22,23)21-12-7-6-8-13-21;/h9-10H,3-8,11-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111149835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).