4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide

C17H15Cl3IN3OS — CID 2305775

About 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2305775) has the molecular formula C17H15Cl3IN3OS and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 2305775
• Molecular Formula: C17H15Cl3IN3OS
• Molecular Weight: 542.66 g/mol
• Exact Mass: 540.90
• IUPAC Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C17H15Cl3IN3OS/c1-10-2-4-11(5-3-10)14(25)23-15(17(18,19)20)24-16(26)22-13-8-6-12(21)7-9-13/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
• InChIKey: HSPMJHWPNDJZDZ-OAHLLOKOSA-N
• XLogP: 5.01
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.01
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide (CID 2305775) is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1.

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

The InChIKey is HSPMJHWPNDJZDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15Cl3IN3OS/c1-10-2-4-11(5-3-10)14(25)23-15(17(18,19)20)24-16(26)22-13-8-6-12(21)7-9-13/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1.

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

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2305775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).