N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C29H25Cl3N4O2S — CID 17318115

About N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17318115) has the molecular formula C29H25Cl3N4O2S and a molecular weight of 599.97 g/mol. Its IUPAC name is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 17318115
• Molecular Formula: C29H25Cl3N4O2S
• Molecular Weight: 599.97 g/mol
• Exact Mass: 598.08
• IUPAC Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C29H25Cl3N4O2S/c30-20-5-10-23(25(32)17-20)26-11-12-27(38-26)28(37)34-29(39)33-21-6-8-22(9-7-21)36-15-13-35(14-16-36)18-19-3-1-2-4-24(19)31/h1-12,17H,13-16,18H2,(H2,33,34,37,39)
• InChIKey: HXQBKWHYSSPXNT-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.97
LogP ≤ 5	7.36
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-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 17318115) is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is HXQBKWHYSSPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3N4O2S/c30-20-5-10-23(25(32)17-20)26-11-12-27(38-26)28(37)34-29(39)33-21-6-8-22(9-7-21)36-15-13-35(14-16-36)18-19-3-1-2-4-24(19)31/h1-12,17H,13-16,18H2,(H2,33,34,37,39).

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

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 599.97 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17318115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).