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

C29H32Cl2N4O2S — CID 3334114

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

3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 3334114) has the molecular formula C29H32Cl2N4O2S and a molecular weight of 571.57 g/mol. Its IUPAC name is 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 3334114
• Molecular Formula: C29H32Cl2N4O2S
• Molecular Weight: 571.57 g/mol
• Exact Mass: 570.16
• IUPAC Name: 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)c1
• InChI: InChI=1S/C29H32Cl2N4O2S/c1-2-3-17-37-24-9-6-8-21(18-24)28(36)33-29(38)32-23-11-12-27(26(31)19-23)35-15-13-34(14-16-35)20-22-7-4-5-10-25(22)30/h4-12,18-19H,2-3,13-17,20H2,1H3,(H2,32,33,36,38)
• InChIKey: MRBJXCPPVFBJFJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	6.62
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 3334114) is 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)c1.

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

The InChIKey is MRBJXCPPVFBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2S/c1-2-3-17-37-24-9-6-8-21(18-24)28(36)33-29(38)32-23-11-12-27(26(31)19-23)35-15-13-34(14-16-35)20-22-7-4-5-10-25(22)30/h4-12,18-19H,2-3,13-17,20H2,1H3,(H2,32,33,36,38).

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

3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 571.57 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3334114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).