3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide

C22H18Cl3N3OS — CID 3700434

About 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide

3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 3700434) has the molecular formula C22H18Cl3N3OS and a molecular weight of 478.83 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
• PubChem CID: 3700434
• Molecular Formula: C22H18Cl3N3OS
• Molecular Weight: 478.83 g/mol
• Exact Mass: 477.02
• IUPAC Name: 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H18Cl3N3OS/c23-22(24,25)20(27-19(29)13-10-15-6-2-1-3-7-15)28-21(30)26-18-12-11-16-8-4-5-9-17(16)14-18/h1-14,20H,(H,27,29)(H2,26,28,30)
• InChIKey: ZNDKNEXFQBWQKO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide?

The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide (CID 3700434) is 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide.

What is the SMILES notation for 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide?

The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide is O=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl.

What is the InChIKey of 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide?

The InChIKey is ZNDKNEXFQBWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3OS/c23-22(24,25)20(27-19(29)13-10-15-6-2-1-3-7-15)28-21(30)26-18-12-11-16-8-4-5-9-17(16)14-18/h1-14,20H,(H,27,29)(H2,26,28,30).

What are the key properties of 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide?

3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 478.83 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 3700434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).