1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C20H35IN4O2S2 — CID 111628595

IUPAC1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCCSC.I
InChIInChI=1S/C20H34N4O2S2.HI/c1-3-21-20(22-13-5-8-16-27-2)23-17-18-9-11-19(12-10-18)28(25,26)24-14-6-4-7-15-24;/h9-12H,3-8,13-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyMCXQMWIBSOBMGR-UHFFFAOYSA-N
MW554.56 g/mol
LogP3.68
Rot. Bonds10

About 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111628595) has the molecular formula C20H35IN4O2S2 and a molecular weight of 554.56 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111628595
Molecular FormulaC20H35IN4O2S2
Molecular Weight554.56 g/mol
Exact Mass554.12
IUPAC Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCCSC.I
InChIInChI=1S/C20H34N4O2S2.HI/c1-3-21-20(22-13-5-8-16-27-2)23-17-18-9-11-19(12-10-18)28(25,26)24-14-6-4-7-15-24;/h9-12H,3-8,13-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyMCXQMWIBSOBMGR-UHFFFAOYSA-N
XLogP3.68
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.68
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-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401469
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145
1-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192913
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111362154
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111628595) is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCCSC.I.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MCXQMWIBSOBMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S2.HI/c1-3-21-20(22-13-5-8-16-27-2)23-17-18-9-11-19(12-10-18)28(25,26)24-14-6-4-7-15-24;/h9-12H,3-8,13-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 554.56 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111628595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).