N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C31H30Cl2N4O2S — CID 5026991

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

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 5026991) has the molecular formula C31H30Cl2N4O2S and a molecular weight of 593.58 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• PubChem CID: 5026991
• Molecular Formula: C31H30Cl2N4O2S
• Molecular Weight: 593.58 g/mol
• Exact Mass: 592.15
• IUPAC Name: N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCN(Cc5ccccc5Cl)CC4)c(Cl)c3)o2)cc1C
• InChI: InChI=1S/C31H30Cl2N4O2S/c1-20-7-8-22(17-21(20)2)28-11-12-29(39-28)30(38)35-31(40)34-24-9-10-27(26(33)18-24)37-15-13-36(14-16-37)19-23-5-3-4-6-25(23)32/h3-12,17-18H,13-16,19H2,1-2H3,(H2,34,35,38,40)
• InChIKey: YFVHFHGOOKNVBJ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	7.32
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-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 5026991) is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCN(Cc5ccccc5Cl)CC4)c(Cl)c3)o2)cc1C.

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

The InChIKey is YFVHFHGOOKNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2S/c1-20-7-8-22(17-21(20)2)28-11-12-29(39-28)30(38)35-31(40)34-24-9-10-27(26(33)18-24)37-15-13-36(14-16-37)19-23-5-3-4-6-25(23)32/h3-12,17-18H,13-16,19H2,1-2H3,(H2,34,35,38,40).

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

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 7.32, 6 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-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 5026991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).