2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide

C15H15Br2N5O3S — CID 4510147

About 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide (PubChem CID 4510147) has the molecular formula C15H15Br2N5O3S and a molecular weight of 505.19 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
• PubChem CID: 4510147
• Molecular Formula: C15H15Br2N5O3S
• Molecular Weight: 505.19 g/mol
• Exact Mass: 502.93
• IUPAC Name: 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
• SMILES: Cc1cc(C(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)n[nH]1
• InChI: InChI=1S/C15H15Br2N5O3S/c1-7-3-9(16)5-10(17)13(7)25-6-12(23)18-15(26)22-21-14(24)11-4-8(2)19-20-11/h3-5H,6H2,1-2H3,(H,19,20)(H,21,24)(H2,18,22,23,26)
• InChIKey: KUIBGGJJGOAJLY-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.19
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?

The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide (CID 4510147) is 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide.

What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?

The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide is Cc1cc(C(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)n[nH]1.

What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?

The InChIKey is KUIBGGJJGOAJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5O3S/c1-7-3-9(16)5-10(17)13(7)25-6-12(23)18-15(26)22-21-14(24)11-4-8(2)19-20-11/h3-5H,6H2,1-2H3,(H,19,20)(H,21,24)(H2,18,22,23,26).

What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?

2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide has a molecular weight of 505.19 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4510147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).