N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C14H11Cl3IN3O2S — CID 1380677

About N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide

N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 1380677) has the molecular formula C14H11Cl3IN3O2S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
• PubChem CID: 1380677
• Molecular Formula: C14H11Cl3IN3O2S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 516.87
• IUPAC Name: N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1ccco1
• InChI: InChI=1S/C14H11Cl3IN3O2S/c15-14(16,17)12(20-11(22)10-6-3-7-23-10)21-13(24)19-9-5-2-1-4-8(9)18/h1-7,12H,(H,20,22)(H2,19,21,24)/t12-/m0/s1
• InChIKey: BHBMACJJPJUQEG-LBPRGKRZSA-N
• XLogP: 4.30
• TPSA: 66.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.30
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 1380677) is N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is O=C(N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1ccco1.

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

The InChIKey is BHBMACJJPJUQEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11Cl3IN3O2S/c15-14(16,17)12(20-11(22)10-6-3-7-23-10)21-13(24)19-9-5-2-1-4-8(9)18/h1-7,12H,(H,20,22)(H2,19,21,24)/t12-/m0/s1.

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

N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 1380677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).