3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C23H24BrN3O4S — CID 54791820

About 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54791820) has the molecular formula C23H24BrN3O4S and a molecular weight of 518.43 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 54791820
• Molecular Formula: C23H24BrN3O4S
• Molecular Weight: 518.43 g/mol
• Exact Mass: 517.07
• IUPAC Name: 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(Br)c1)OCCCc1ccccc1
• InChI: InChI=1S/C23H24BrN3O4S/c24-18-10-4-9-17(14-18)21(29)26-23(32)27-12-11-25-22(30)19(27)15-20(28)31-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,19H,5,8,11-13,15H2,(H,25,30)(H,26,29,32)
• InChIKey: RDZSKSBIHBTLLH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 54791820) is 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(Br)c1)OCCCc1ccccc1.

What is the InChIKey of 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is RDZSKSBIHBTLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4S/c24-18-10-4-9-17(14-18)21(29)26-23(32)27-12-11-25-22(30)19(27)15-20(28)31-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,19H,5,8,11-13,15H2,(H,25,30)(H,26,29,32).

What are the key properties of 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 518.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54791820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).