N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C23H21Cl3N4O2S — CID 17318351

About N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17318351) has the molecular formula C23H21Cl3N4O2S and a molecular weight of 523.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 17318351
• Molecular Formula: C23H21Cl3N4O2S
• Molecular Weight: 523.87 g/mol
• Exact Mass: 522.05
• IUPAC Name: N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• SMILES: CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1
• InChI: InChI=1S/C23H21Cl3N4O2S/c1-29-8-10-30(11-9-29)19-5-3-15(13-18(19)26)27-23(33)28-22(31)21-7-6-20(32-21)16-4-2-14(24)12-17(16)25/h2-7,12-13H,8-11H2,1H3,(H2,27,28,31,33)
• InChIKey: BCMICNLMKSFDCR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.87
LogP ≤ 5	5.79
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 N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 17318351) is N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1.

What is the InChIKey of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is BCMICNLMKSFDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O2S/c1-29-8-10-30(11-9-29)19-5-3-15(13-18(19)26)27-23(33)28-22(31)21-7-6-20(32-21)16-4-2-14(24)12-17(16)25/h2-7,12-13H,8-11H2,1H3,(H2,27,28,31,33).

What are the key properties of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 523.87 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17318351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).