2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C26H23Cl3N4O2S — CID 43914018

About 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43914018) has the molecular formula C26H23Cl3N4O2S and a molecular weight of 561.92 g/mol. Its IUPAC name is 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 43914018
• Molecular Formula: C26H23Cl3N4O2S
• Molecular Weight: 561.92 g/mol
• Exact Mass: 560.06
• IUPAC Name: 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3cc(Cl)ccc3Cl)CC2)cc1
• InChI: InChI=1S/C26H23Cl3N4O2S/c1-16-5-7-17(8-6-16)25(35)33-13-11-32(12-14-33)23-21(29)3-2-4-22(23)30-26(36)31-24(34)19-15-18(27)9-10-20(19)28/h2-10,15H,11-14H2,1H3,(H2,30,31,34,36)
• InChIKey: QKNIPVYXLCZDSP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43914018) is 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3cc(Cl)ccc3Cl)CC2)cc1.

What is the InChIKey of 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is QKNIPVYXLCZDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N4O2S/c1-16-5-7-17(8-6-16)25(35)33-13-11-32(12-14-33)23-21(29)3-2-4-22(23)30-26(36)31-24(34)19-15-18(27)9-10-20(19)28/h2-10,15H,11-14H2,1H3,(H2,30,31,34,36).

What are the key properties of 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 561.92 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43914018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).