N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H31IN4O4S — CID 111555840

About N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111555840) has the molecular formula C20H31IN4O4S and a molecular weight of 550.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111555840
• Molecular Formula: C20H31IN4O4S
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.11
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCCC(=O)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C20H30N4O4S.HI/c1-3-12-28-18-8-6-5-7-16(18)14-23-20(21-4-2)22-11-9-19(25)24-17-10-13-29(26,27)15-17;/h3,5-8,17H,1,4,9-15H2,2H3,(H,24,25)(H2,21,22,23);1H
• InChIKey: PWGGAWXIEOVSNX-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111555840) is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCC(=O)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is PWGGAWXIEOVSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S.HI/c1-3-12-28-18-8-6-5-7-16(18)14-23-20(21-4-2)22-11-9-19(25)24-17-10-13-29(26,27)15-17;/h3,5-8,17H,1,4,9-15H2,2H3,(H,24,25)(H2,21,22,23);1H.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 550.46 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111555840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).