2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C19H30ClIN4O3S — CID 111143681

About 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111143681) has the molecular formula C19H30ClIN4O3S and a molecular weight of 556.90 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111143681
• Molecular Formula: C19H30ClIN4O3S
• Molecular Weight: 556.90 g/mol
• Exact Mass: 556.08
• IUPAC Name: 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C19H29ClN4O3S.HI/c1-2-21-19(23-17-6-11-28(25,26)14-17)22-13-18(24-7-9-27-10-8-24)15-4-3-5-16(20)12-15;/h3-5,12,17-18H,2,6-11,13-14H2,1H3,(H2,21,22,23);1H
• InChIKey: YAFIZUMTCGAVFZ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111143681) is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is YAFIZUMTCGAVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3S.HI/c1-2-21-19(23-17-6-11-28(25,26)14-17)22-13-18(24-7-9-27-10-8-24)15-4-3-5-16(20)12-15;/h3-5,12,17-18H,2,6-11,13-14H2,1H3,(H2,21,22,23);1H.

What are the key properties of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 556.90 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111143681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).