5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C16H15BrCl3N3O2S — CID 3601911

About 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 3601911) has the molecular formula C16H15BrCl3N3O2S and a molecular weight of 499.65 g/mol. Its IUPAC name is 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
• PubChem CID: 3601911
• Molecular Formula: C16H15BrCl3N3O2S
• Molecular Weight: 499.65 g/mol
• Exact Mass: 496.91
• IUPAC Name: 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(NC(=S)NC(NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c1
• InChI: InChI=1S/C16H15BrCl3N3O2S/c1-8-3-4-9(2)10(7-8)21-15(26)23-14(16(18,19)20)22-13(24)11-5-6-12(17)25-11/h3-7,14H,1-2H3,(H,22,24)(H2,21,23,26)
• InChIKey: ZEKKWGQVINSOCR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 66.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 3601911) is 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is Cc1ccc(C)c(NC(=S)NC(NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c1.

What is the InChIKey of 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

The InChIKey is ZEKKWGQVINSOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl3N3O2S/c1-8-3-4-9(2)10(7-8)21-15(26)23-14(16(18,19)20)22-13(24)11-5-6-12(17)25-11/h3-7,14H,1-2H3,(H,22,24)(H2,21,23,26).

What are the key properties of 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 499.65 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 3601911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).