2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide

C19H33IN4O2S — CID 111390118

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide (PubChem CID 111390118) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
• PubChem CID: 111390118
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCS(=O)(=O)C1)NCCCN(CC)c1ccccc1.I
• InChI: InChI=1S/C19H32N4O2S.HI/c1-3-20-19(22-15-17-11-14-26(24,25)16-17)21-12-8-13-23(4-2)18-9-6-5-7-10-18;/h5-7,9-10,17H,3-4,8,11-16H2,1-2H3,(H2,20,21,22);1H
• InChIKey: IZMLIVQAXAJBTR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide (CID 111390118) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCCN(CC)c1ccccc1.I.

What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide?

The InChIKey is IZMLIVQAXAJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-3-20-19(22-15-17-11-14-26(24,25)16-17)21-12-8-13-23(4-2)18-9-6-5-7-10-18;/h5-7,9-10,17H,3-4,8,11-16H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide?

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111390118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).