3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide

C20H22Cl3N3O5S — CID 2887204

About 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2887204) has the molecular formula C20H22Cl3N3O5S and a molecular weight of 522.84 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 2887204
• Molecular Formula: C20H22Cl3N3O5S
• Molecular Weight: 522.84 g/mol
• Exact Mass: 521.03
• IUPAC Name: 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1ccccc1NC(=S)NC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C20H22Cl3N3O5S/c1-28-13-8-6-5-7-12(13)24-19(32)26-18(20(21,22)23)25-17(27)11-9-14(29-2)16(31-4)15(10-11)30-3/h5-10,18H,1-4H3,(H,25,27)(H2,24,26,32)
• InChIKey: WDKRZKQOEIFHPP-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 90.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.84
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide (CID 2887204) is 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide is COc1ccccc1NC(=S)NC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(Cl)(Cl)Cl.

What is the InChIKey of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is WDKRZKQOEIFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3O5S/c1-28-13-8-6-5-7-12(13)24-19(32)26-18(20(21,22)23)25-17(27)11-9-14(29-2)16(31-4)15(10-11)30-3/h5-10,18H,1-4H3,(H,25,27)(H2,24,26,32).

What are the key properties of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide?

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 522.84 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2887204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).