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

C25H22Cl4N4OS — CID 3961658

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

2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 3961658) has the molecular formula C25H22Cl4N4OS and a molecular weight of 568.36 g/mol. Its IUPAC name is 2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 3961658
• Molecular Formula: C25H22Cl4N4OS
• Molecular Weight: 568.36 g/mol
• Exact Mass: 566.03
• IUPAC Name: 2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C25H22Cl4N4OS/c26-17-5-7-21(28)19(13-17)24(34)31-25(35)30-18-6-8-23(22(29)14-18)33-11-9-32(10-12-33)15-16-3-1-2-4-20(16)27/h1-8,13-14H,9-12,15H2,(H2,30,31,34,35)
• InChIKey: XQRQXXGRYSAQGS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.36
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 3961658) is 2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc(Cl)ccc1Cl.

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

The InChIKey is XQRQXXGRYSAQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl4N4OS/c26-17-5-7-21(28)19(13-17)24(34)31-25(35)30-18-6-8-23(22(29)14-18)33-11-9-32(10-12-33)15-16-3-1-2-4-20(16)27/h1-8,13-14H,9-12,15H2,(H2,30,31,34,35).

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

2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 568.36 g/mol, XLogP of 6.75, 5 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-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3961658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).