3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C23H21Br2N3O5S — CID 17357061

About 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17357061) has the molecular formula C23H21Br2N3O5S and a molecular weight of 611.31 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
• PubChem CID: 17357061
• Molecular Formula: C23H21Br2N3O5S
• Molecular Weight: 611.31 g/mol
• Exact Mass: 608.96
• IUPAC Name: 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1Br
• InChI: InChI=1S/C23H21Br2N3O5S/c1-31-10-11-32-18-8-7-15(12-17(18)24)22(30)26-23(34)28-27-20(29)13-33-19-9-6-14-4-2-3-5-16(14)21(19)25/h2-9,12H,10-11,13H2,1H3,(H,27,29)(H2,26,28,30,34)
• InChIKey: IGHBGJIVVFEOCX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.31
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?

The IUPAC name of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17357061) is 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?

The canonical SMILES for 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1Br.

What is the InChIKey of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?

The InChIKey is IGHBGJIVVFEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2N3O5S/c1-31-10-11-32-18-8-7-15(12-17(18)24)22(30)26-23(34)28-27-20(29)13-33-19-9-6-14-4-2-3-5-16(14)21(19)25/h2-9,12H,10-11,13H2,1H3,(H,27,29)(H2,26,28,30,34).

What are the key properties of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?

3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 611.31 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).