N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C18H24IN5O2S — CID 111939708

About N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111939708) has the molecular formula C18H24IN5O2S and a molecular weight of 501.39 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111939708
• Molecular Formula: C18H24IN5O2S
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.07
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccsc1)NCc1ccc(C(=O)NCC(N)=O)cc1.I
• InChI: InChI=1S/C18H23N5O2S.HI/c1-2-20-18(23-10-14-7-8-26-12-14)22-9-13-3-5-15(6-4-13)17(25)21-11-16(19)24;/h3-8,12H,2,9-11H2,1H3,(H2,19,24)(H,21,25)(H2,20,22,23);1H
• InChIKey: CFXMZNPPMIGSET-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
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 N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111939708) is N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccc(C(=O)NCC(N)=O)cc1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is CFXMZNPPMIGSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.HI/c1-2-20-18(23-10-14-7-8-26-12-14)22-9-13-3-5-15(6-4-13)17(25)21-11-16(19)24;/h3-8,12H,2,9-11H2,1H3,(H2,19,24)(H,21,25)(H2,20,22,23);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111939708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).