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

C20H22Cl3N3O4S — CID 1380663

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

2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 1380663) has the molecular formula C20H22Cl3N3O4S and a molecular weight of 506.84 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 1380663
• Molecular Formula: C20H22Cl3N3O4S
• Molecular Weight: 506.84 g/mol
• Exact Mass: 505.04
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
• SMILES: COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C20H22Cl3N3O4S/c1-28-14-7-5-13(6-8-14)24-19(31)26-18(20(21,22)23)25-17(27)11-12-4-9-15(29-2)16(10-12)30-3/h4-10,18H,11H2,1-3H3,(H,25,27)(H2,24,26,31)/t18-/m1/s1
• InChIKey: KYCPORWOEAEWML-GOSISDBHSA-N
• XLogP: 4.05
• TPSA: 80.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 1380663) is 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1.

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

The InChIKey is KYCPORWOEAEWML-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22Cl3N3O4S/c1-28-14-7-5-13(6-8-14)24-19(31)26-18(20(21,22)23)25-17(27)11-12-4-9-15(29-2)16(10-12)30-3/h4-10,18H,11H2,1-3H3,(H,25,27)(H2,24,26,31)/t18-/m1/s1.

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

2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 506.84 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 1380663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).