N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

C22H17Cl3N4O4S — CID 3317586

About N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (PubChem CID 3317586) has the molecular formula C22H17Cl3N4O4S and a molecular weight of 539.83 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 3317586
• Molecular Formula: C22H17Cl3N4O4S
• Molecular Weight: 539.83 g/mol
• Exact Mass: 538.00
• IUPAC Name: N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C22H17Cl3N4O4S/c23-15-3-1-2-14(20(15)25)18-6-7-19(33-18)21(30)26-22(34)28-10-8-27(9-11-28)17-5-4-13(29(31)32)12-16(17)24/h1-7,12H,8-11H2,(H,26,30,34)
• InChIKey: LCMJBTDPYAHXIL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 91.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (CID 3317586) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

The InChIKey is LCMJBTDPYAHXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O4S/c23-15-3-1-2-14(20(15)25)18-6-7-19(33-18)21(30)26-22(34)28-10-8-27(9-11-28)17-5-4-13(29(31)32)12-16(17)24/h1-7,12H,8-11H2,(H,26,30,34).

What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide has a molecular weight of 539.83 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 3317586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).