2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide

C21H18Br2N2O4S — CID 4636278

About 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide

2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide (PubChem CID 4636278) has the molecular formula C21H18Br2N2O4S and a molecular weight of 554.26 g/mol. Its IUPAC name is 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
• PubChem CID: 4636278
• Molecular Formula: C21H18Br2N2O4S
• Molecular Weight: 554.26 g/mol
• Exact Mass: 551.94
• IUPAC Name: 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
• SMILES: COc1ccc(OC)c(NC(=S)NC(=O)COc2ccc3cc(Br)ccc3c2Br)c1
• InChI: InChI=1S/C21H18Br2N2O4S/c1-27-14-5-8-17(28-2)16(10-14)24-21(30)25-19(26)11-29-18-7-3-12-9-13(22)4-6-15(12)20(18)23/h3-10H,11H2,1-2H3,(H2,24,25,26,30)
• InChIKey: QCYUXMAGURPERO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.26
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide?

The IUPAC name of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide (CID 4636278) is 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide.

What is the SMILES notation for 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide?

The canonical SMILES for 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide is COc1ccc(OC)c(NC(=S)NC(=O)COc2ccc3cc(Br)ccc3c2Br)c1.

What is the InChIKey of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide?

The InChIKey is QCYUXMAGURPERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O4S/c1-27-14-5-8-17(28-2)16(10-14)24-21(30)25-19(26)11-29-18-7-3-12-9-13(22)4-6-15(12)20(18)23/h3-10H,11H2,1-2H3,(H2,24,25,26,30).

What are the key properties of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide?

2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide has a molecular weight of 554.26 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 4636278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).