propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C20H26BrN3O5S — CID 17355805

About propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17355805) has the molecular formula C20H26BrN3O5S and a molecular weight of 500.42 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 17355805
• Molecular Formula: C20H26BrN3O5S
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.08
• IUPAC Name: propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC(C)C)c(Br)c1
• InChI: InChI=1S/C20H26BrN3O5S/c1-11(2)28-16-6-5-13(9-14(16)21)18(26)23-20(30)24-8-7-22-19(27)15(24)10-17(25)29-12(3)4/h5-6,9,11-12,15H,7-8,10H2,1-4H3,(H,22,27)(H,23,26,30)
• InChIKey: DYKLHQATSJEJFF-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17355805) is propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC(C)C)c(Br)c1.

What is the InChIKey of propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is DYKLHQATSJEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O5S/c1-11(2)28-16-6-5-13(9-14(16)21)18(26)23-20(30)24-8-7-22-19(27)15(24)10-17(25)29-12(3)4/h5-6,9,11-12,15H,7-8,10H2,1-4H3,(H,22,27)(H,23,26,30).

What are the key properties of propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 500.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17355805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).