2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate

C20H21Cl2N7O3S2 — CID 173476253

About 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate (PubChem CID 173476253) has the molecular formula C20H21Cl2N7O3S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate
• PubChem CID: 173476253
• Molecular Formula: C20H21Cl2N7O3S2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.05
• IUPAC Name: 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate
• SMILES: [H]/N=C(\N=C(/N)NC(=O)OCCSSCCNC(=O)c1cccnc1)C(=N\[H])/c1cccc(Cl)c1Cl
• InChI: InChI=1S/C20H21Cl2N7O3S2/c21-14-5-1-4-13(15(14)22)16(23)17(24)28-19(25)29-20(31)32-8-10-34-33-9-7-27-18(30)12-3-2-6-26-11-12/h1-6,11,23H,7-10H2,(H,27,30)(H4,24,25,28,29,31)/b23-16-
• InChIKey: ARVJHRGERQTEKA-KQWNVCNZSA-N
• XLogP: 3.59
• TPSA: 166.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate?

The IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate (CID 173476253) is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate.

What is the SMILES notation for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate?

The canonical SMILES for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate is [H]/N=C(\N=C(/N)NC(=O)OCCSSCCNC(=O)c1cccnc1)C(=N\[H])/c1cccc(Cl)c1Cl.

What is the InChIKey of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate?

The InChIKey is ARVJHRGERQTEKA-KQWNVCNZSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3S2/c21-14-5-1-4-13(15(14)22)16(23)17(24)28-19(25)29-20(31)32-8-10-34-33-9-7-27-18(30)12-3-2-6-26-11-12/h1-6,11,23H,7-10H2,(H,27,30)(H4,24,25,28,29,31)/b23-16-.

What are the key properties of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate?

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate has a molecular weight of 542.47 g/mol, XLogP of 3.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173476253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).