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

C24H19Cl3N4O4S — CID 3287420

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

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3287420) has the molecular formula C24H19Cl3N4O4S and a molecular weight of 565.87 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3287420
• Molecular Formula: C24H19Cl3N4O4S
• Molecular Weight: 565.87 g/mol
• Exact Mass: 564.02
• IUPAC Name: N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
• InChI: InChI=1S/C24H19Cl3N4O4S/c25-15-1-5-18(19(26)13-15)22-7-3-17(35-22)4-8-23(32)28-24(36)30-11-9-29(10-12-30)21-6-2-16(31(33)34)14-20(21)27/h1-8,13-14H,9-12H2,(H,28,32,36)
• InChIKey: OSMQZTRJRIAOOD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 91.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.87
LogP ≤ 5	6.05
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': 'Michael_acceptor_1', '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]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 3287420) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.

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

The InChIKey is OSMQZTRJRIAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4O4S/c25-15-1-5-18(19(26)13-15)22-7-3-17(35-22)4-8-23(32)28-24(36)30-11-9-29(10-12-30)21-6-2-16(31(33)34)14-20(21)27/h1-8,13-14H,9-12H2,(H,28,32,36).

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

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 565.87 g/mol, XLogP of 6.05, 5 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]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3287420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).