1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C17H28ClIN4O2S2 — CID 111833508

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H27ClN4O2S2.HI/c1-2-19-17(20-7-6-15-4-3-5-16(18)14-15)21-8-13-26(23,24)22-9-11-25-12-10-22;/h3-5,14H,2,6-13H2,1H3,(H2,19,20,21);1H
InChIKeySZDXPAXZZAQJEZ-UHFFFAOYSA-N
MW546.93 g/mol
LogP2.43
Rot. Bonds8

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833508) has the molecular formula C17H28ClIN4O2S2 and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111833508
Molecular FormulaC17H28ClIN4O2S2
Molecular Weight546.93 g/mol
Exact Mass546.04
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H27ClN4O2S2.HI/c1-2-19-17(20-7-6-15-4-3-5-16(18)14-15)21-8-13-26(23,24)22-9-11-25-12-10-22;/h3-5,14H,2,6-13H2,1H3,(H2,19,20,21);1H
InChIKeySZDXPAXZZAQJEZ-UHFFFAOYSA-N
XLogP2.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 52.43
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-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833578
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833259
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111135724
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
1-ethyl-3-propan-2-yl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833112
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833508) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CCSCC1)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is SZDXPAXZZAQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S2.HI/c1-2-19-17(20-7-6-15-4-3-5-16(18)14-15)21-8-13-26(23,24)22-9-11-25-12-10-22;/h3-5,14H,2,6-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 546.93 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).