5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C14H9BrCl5N3O2S — CID 98132158

About 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide

5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 98132158) has the molecular formula C14H9BrCl5N3O2S and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
• PubChem CID: 98132158
• Molecular Formula: C14H9BrCl5N3O2S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 536.80
• IUPAC Name: 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccc(Br)o1
• InChI: InChI=1S/C14H9BrCl5N3O2S/c15-10-4-3-9(25-10)11(24)22-12(14(18,19)20)23-13(26)21-6-1-2-7(16)8(17)5-6/h1-5,12H,(H,22,24)(H2,21,23,26)/t12-/m0/s1
• InChIKey: IJBIGQSQORPCSC-LBPRGKRZSA-N
• XLogP: 5.76
• TPSA: 66.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	5.76
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-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 98132158) is 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is O=C(N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccc(Br)o1.

What is the InChIKey of 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

The InChIKey is IJBIGQSQORPCSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H9BrCl5N3O2S/c15-10-4-3-9(25-10)11(24)22-12(14(18,19)20)23-13(26)21-6-1-2-7(16)8(17)5-6/h1-5,12H,(H,22,24)(H2,21,23,26)/t12-/m0/s1.

What are the key properties of 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?

5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 540.48 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 98132158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).