2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide

C19H18Cl5N3O3S — CID 1048523

About 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 1048523) has the molecular formula C19H18Cl5N3O3S and a molecular weight of 545.70 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 1048523
• Molecular Formula: C19H18Cl5N3O3S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 542.95
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
• SMILES: COc1ccc(CC(=O)N[C@H](NC(=S)Nc2c(Cl)cccc2Cl)C(Cl)(Cl)Cl)cc1OC
• InChI: InChI=1S/C19H18Cl5N3O3S/c1-29-13-7-6-10(8-14(13)30-2)9-15(28)25-17(19(22,23)24)27-18(31)26-16-11(20)4-3-5-12(16)21/h3-8,17H,9H2,1-2H3,(H,25,28)(H2,26,27,31)/t17-/m1/s1
• InChIKey: OETFYMJRFJHEGJ-QGZVFWFLSA-N
• XLogP: 5.35
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide (CID 1048523) is 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(CC(=O)N[C@H](NC(=S)Nc2c(Cl)cccc2Cl)C(Cl)(Cl)Cl)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is OETFYMJRFJHEGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18Cl5N3O3S/c1-29-13-7-6-10(8-14(13)30-2)9-15(28)25-17(19(22,23)24)27-18(31)26-16-11(20)4-3-5-12(16)21/h3-8,17H,9H2,1-2H3,(H,25,28)(H2,26,27,31)/t17-/m1/s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 545.70 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 1048523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).