2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide

C20H20BrClN4O5S — CID 5181933

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide (PubChem CID 5181933) has the molecular formula C20H20BrClN4O5S and a molecular weight of 543.83 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide
• PubChem CID: 5181933
• Molecular Formula: C20H20BrClN4O5S
• Molecular Weight: 543.83 g/mol
• Exact Mass: 542.00
• IUPAC Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide
• SMILES: Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(C)C)cc1Br
• InChI: InChI=1S/C20H20BrClN4O5S/c1-10(2)13-8-14(21)11(3)6-17(13)31-9-18(27)23-20(32)25-24-19(28)12-4-5-15(22)16(7-12)26(29)30/h4-8,10H,9H2,1-3H3,(H,24,28)(H2,23,25,27,32)
• InChIKey: MSXWZYCJJSSQJR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', '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 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide (CID 5181933) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(C)C)cc1Br.

What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide?

The InChIKey is MSXWZYCJJSSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O5S/c1-10(2)13-8-14(21)11(3)6-17(13)31-9-18(27)23-20(32)25-24-19(28)12-4-5-15(22)16(7-12)26(29)30/h4-8,10H,9H2,1-3H3,(H,24,28)(H2,23,25,27,32).

What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide?

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 543.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 5181933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).