4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

C22H28BrN7O3S — CID 17072324

About 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 17072324) has the molecular formula C22H28BrN7O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
• PubChem CID: 17072324
• Molecular Formula: C22H28BrN7O3S
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.12
• IUPAC Name: 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
• SMILES: COCCNC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1
• InChI: InChI=1S/C22H28BrN7O3S/c1-26-18-17(19(31)27(2)22(26)32)30(14-15-4-6-16(23)7-5-15)20(25-18)28-9-11-29(12-10-28)21(34)24-8-13-33-3/h4-7H,8-14H2,1-3H3,(H,24,34)
• InChIKey: DUQVSDZFVFLBMF-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 89.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?

The IUPAC name of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 17072324) is 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

What is the SMILES notation for 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?

The canonical SMILES for 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1.

What is the InChIKey of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?

The InChIKey is DUQVSDZFVFLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN7O3S/c1-26-18-17(19(31)27(2)22(26)32)30(14-15-4-6-16(23)7-5-15)20(25-18)28-9-11-29(12-10-28)21(34)24-8-13-33-3/h4-7H,8-14H2,1-3H3,(H,24,34).

What are the key properties of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?

4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 550.48 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17072324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).