3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

C26H24Br2Cl2N4O2S — CID 5139000

About 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 5139000) has the molecular formula C26H24Br2Cl2N4O2S and a molecular weight of 687.29 g/mol. Its IUPAC name is 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 5139000
• Molecular Formula: C26H24Br2Cl2N4O2S
• Molecular Weight: 687.29 g/mol
• Exact Mass: 683.94
• IUPAC Name: 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
• InChI: InChI=1S/C26H24Br2Cl2N4O2S/c1-36-24-19(12-17(27)13-20(24)28)25(35)32-26(37)31-18-6-7-23(22(30)14-18)34-10-8-33(9-11-34)15-16-4-2-3-5-21(16)29/h2-7,12-14H,8-11,15H2,1H3,(H2,31,32,35,37)
• InChIKey: NIERFZZKISWGJY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.29
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 5139000) is 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

What is the SMILES notation for 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The canonical SMILES for 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.

What is the InChIKey of 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The InChIKey is NIERFZZKISWGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2Cl2N4O2S/c1-36-24-19(12-17(27)13-20(24)28)25(35)32-26(37)31-18-6-7-23(22(30)14-18)34-10-8-33(9-11-34)15-16-4-2-3-5-21(16)29/h2-7,12-14H,8-11,15H2,1H3,(H2,31,32,35,37).

What are the key properties of 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 687.29 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 5139000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).