3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide

C18H15Cl4N3OS — CID 2829965

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

3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 2829965) has the molecular formula C18H15Cl4N3OS and a molecular weight of 463.22 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
• PubChem CID: 2829965
• Molecular Formula: C18H15Cl4N3OS
• Molecular Weight: 463.22 g/mol
• Exact Mass: 460.97
• IUPAC Name: 3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H15Cl4N3OS/c19-13-7-4-8-14(11-13)23-17(27)25-16(18(20,21)22)24-15(26)10-9-12-5-2-1-3-6-12/h1-11,16H,(H,24,26)(H2,23,25,27)
• InChIKey: RNCHQAWWYPISEO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.22
LogP ≤ 5	5.15
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-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide?

The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide (CID 2829965) is 3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide.

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

The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide is O=C(C=Cc1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl.

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

The InChIKey is RNCHQAWWYPISEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4N3OS/c19-13-7-4-8-14(11-13)23-17(27)25-16(18(20,21)22)24-15(26)10-9-12-5-2-1-3-6-12/h1-11,16H,(H,24,26)(H2,23,25,27).

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

3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 463.22 g/mol, XLogP of 5.15, 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-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 2829965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).