N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C22H24BrN3O4S — CID 3334135

About N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3334135) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
• PubChem CID: 3334135
• Molecular Formula: C22H24BrN3O4S
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccccc1C=CC(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C22H24BrN3O4S/c1-14(2)16-8-10-19(17(23)12-16)30-13-21(28)25-26-22(31)24-20(27)11-9-15-6-4-5-7-18(15)29-3/h4-12,14H,13H2,1-3H3,(H,25,28)(H2,24,26,27,31)
• InChIKey: QYQAHWFIYNUZHY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 3334135) is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br.

What is the InChIKey of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?

The InChIKey is QYQAHWFIYNUZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c1-14(2)16-8-10-19(17(23)12-16)30-13-21(28)25-26-22(31)24-20(27)11-9-15-6-4-5-7-18(15)29-3/h4-12,14H,13H2,1-3H3,(H,25,28)(H2,24,26,27,31).

What are the key properties of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 506.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3334135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).