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

C16H33IN4O4S — CID 111971069

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

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111971069) has the molecular formula C16H33IN4O4S and a molecular weight of 504.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111971069
• Molecular Formula: C16H33IN4O4S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCOCCC(C)C)NCCC(=O)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C16H32N4O4S.HI/c1-13(2)5-9-24-10-8-19-16(17-3)18-7-4-15(21)20-14-6-11-25(22,23)12-14;/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
• InChIKey: YRHNDISGFRYBMC-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111971069) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

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

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

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

The InChIKey is YRHNDISGFRYBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O4S.HI/c1-13(2)5-9-24-10-8-19-16(17-3)18-7-4-15(21)20-14-6-11-25(22,23)12-14;/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H.

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

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 0.53, 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'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111971069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).