1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C18H28IN5O2S2 — CID 111833040

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833040) has the molecular formula C18H28IN5O2S2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
• PubChem CID: 111833040
• Molecular Formula: C18H28IN5O2S2
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.07
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccccc12)NCCS(=O)(=O)N1CCSCC1.I
• InChI: InChI=1S/C18H27N5O2S2.HI/c1-19-18(21-8-13-27(24,25)23-9-11-26-12-10-23)20-7-6-15-14-22-17-5-3-2-4-16(15)17;/h2-5,14,22H,6-13H2,1H3,(H2,19,20,21);1H
• InChIKey: PURSFPDKPGCMHM-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 89.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833040) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCCS(=O)(=O)N1CCSCC1.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

The InChIKey is PURSFPDKPGCMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S2.HI/c1-19-18(21-8-13-27(24,25)23-9-11-26-12-10-23)20-7-6-15-14-22-17-5-3-2-4-16(15)17;/h2-5,14,22H,6-13H2,1H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).