N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C22H24BrN3O5S — CID 3363683

About N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3363683) has the molecular formula C22H24BrN3O5S and a molecular weight of 522.42 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 3363683
• Molecular Formula: C22H24BrN3O5S
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.06
• IUPAC Name: N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)c(OC)c2)c(Br)c1
• InChI: InChI=1S/C22H24BrN3O5S/c1-4-14-5-8-17(16(23)11-14)31-13-21(28)25-26-22(32)24-20(27)10-7-15-6-9-18(29-2)19(12-15)30-3/h5-12H,4,13H2,1-3H3,(H,25,28)(H2,24,26,27,32)
• InChIKey: QPYVZECRZFKFDQ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3363683) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)c(OC)c2)c(Br)c1.

What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is QPYVZECRZFKFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5S/c1-4-14-5-8-17(16(23)11-14)31-13-21(28)25-26-22(32)24-20(27)10-7-15-6-9-18(29-2)19(12-15)30-3/h5-12H,4,13H2,1-3H3,(H,25,28)(H2,24,26,27,32).

What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 522.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3363683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).