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

C16H29IN4O2S2 — CID 111227506

IUPAC1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-3-10-18-16(17-4-2)19-13-14-8-9-15(23-14)24(21,22)20-11-6-5-7-12-20;/h8-9H,3-7,10-13H2,1-2H3,(H2,17,18,19);1H
InChIKeySKOMEPCMSLWMKF-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.01
Rot. Bonds7

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

1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111227506) has the molecular formula C16H29IN4O2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111227506
Molecular FormulaC16H29IN4O2S2
Molecular Weight500.47 g/mol
Exact Mass500.08
IUPAC Name1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-3-10-18-16(17-4-2)19-13-14-8-9-15(23-14)24(21,22)20-11-6-5-7-12-20;/h8-9H,3-7,10-13H2,1-2H3,(H2,17,18,19);1H
InChIKeySKOMEPCMSLWMKF-UHFFFAOYSA-N
XLogP3.01
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
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-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
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-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474912
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111528400
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111876716
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111900278

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide (CID 111227506) is 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is SKOMEPCMSLWMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2.HI/c1-3-10-18-16(17-4-2)19-13-14-8-9-15(23-14)24(21,22)20-11-6-5-7-12-20;/h8-9H,3-7,10-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide?
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111227506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).