3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide

C21H15Cl2N3O4S — CID 4694940

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 4694940) has the molecular formula C21H15Cl2N3O4S and a molecular weight of 476.34 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
• PubChem CID: 4694940
• Molecular Formula: C21H15Cl2N3O4S
• Molecular Weight: 476.34 g/mol
• Exact Mass: 475.02
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H15Cl2N3O4S/c1-12-5-8-16(17(11-12)26(28)29)24-21(31)25-19(27)10-7-13-6-9-18(30-13)14-3-2-4-15(22)20(14)23/h2-11H,1H3,(H2,24,25,27,31)
• InChIKey: LCZMSPUEHUIDDF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 97.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.34
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide (CID 4694940) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide is Cc1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide?

The InChIKey is LCZMSPUEHUIDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4S/c1-12-5-8-16(17(11-12)26(28)29)24-21(31)25-19(27)10-7-13-6-9-18(30-13)14-3-2-4-15(22)20(14)23/h2-11H,1H3,(H2,24,25,27,31).

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 476.34 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4694940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).