[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate

C26H22BrN5O2S — CID 6417715

About [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate (PubChem CID 6417715) has the molecular formula C26H22BrN5O2S and a molecular weight of 548.47 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate.

Molecular Properties

• Compound Name: [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
• PubChem CID: 6417715
• Molecular Formula: C26H22BrN5O2S
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.07
• IUPAC Name: [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
• SMILES: NC(CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)c1ccccc1Br
• InChI: InChI=1S/C26H22BrN5O2S/c27-19-11-5-4-10-18(19)20(28)16-25(33)34-23-13-7-6-12-22(23)29-26(35)30-24-15-14-21(31-32-24)17-8-2-1-3-9-17/h1-15,20H,16,28H2,(H2,29,30,32,35)
• InChIKey: ZXWPTBPLTZYYMP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate?

The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate (CID 6417715) is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate.

What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate?

The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate is NC(CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)c1ccccc1Br.

What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate?

The InChIKey is ZXWPTBPLTZYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O2S/c27-19-11-5-4-10-18(19)20(28)16-25(33)34-23-13-7-6-12-22(23)29-26(35)30-24-15-14-21(31-32-24)17-8-2-1-3-9-17/h1-15,20H,16,28H2,(H2,29,30,32,35).

What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate?

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate has a molecular weight of 548.47 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate is sourced from PubChem (CID 6417715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).