N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide

C25H39Cl3IN3OS — CID 99692880

About N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide

N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide (PubChem CID 99692880) has the molecular formula C25H39Cl3IN3OS and a molecular weight of 662.94 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
• PubChem CID: 99692880
• Molecular Formula: C25H39Cl3IN3OS
• Molecular Weight: 662.94 g/mol
• Exact Mass: 661.09
• IUPAC Name: N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C25H39Cl3IN3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)31-23(25(26,27)28)32-24(34)30-21-18-16-20(29)17-19-21/h16-19,23H,2-15H2,1H3,(H,31,33)(H2,30,32,34)/t23-/m0/s1
• InChIKey: XJSGZAAWTKGYRA-QHCPKHFHSA-N
• XLogP: 8.87
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.94
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide?

The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide (CID 99692880) is N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide.

What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide?

The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide?

The InChIKey is XJSGZAAWTKGYRA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H39Cl3IN3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)31-23(25(26,27)28)32-24(34)30-21-18-16-20(29)17-19-21/h16-19,23H,2-15H2,1H3,(H,31,33)(H2,30,32,34)/t23-/m0/s1.

What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide?

N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide has a molecular weight of 662.94 g/mol, XLogP of 8.87, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide is sourced from PubChem (CID 99692880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).