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

C22H19Cl2N3O2S — CID 3910951

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3910951) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 3910951
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide
• SMILES: CN(C)c1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)cc1
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-27(2)15-8-6-14(7-9-15)25-22(30)26-20(28)13-11-16-10-12-19(29-16)17-4-3-5-18(23)21(17)24/h3-13H,1-2H3,(H2,25,26,28,30)
• InChIKey: OFBPSJAIQCYAJV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide (CID 3910951) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide is CN(C)c1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)cc1.

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

The InChIKey is OFBPSJAIQCYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-27(2)15-8-6-14(7-9-15)25-22(30)26-20(28)13-11-16-10-12-19(29-16)17-4-3-5-18(23)21(17)24/h3-13H,1-2H3,(H2,25,26,28,30).

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 460.39 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3910951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).