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

C20H20Br2Cl3N3O4S — CID 99662321

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

3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 99662321) has the molecular formula C20H20Br2Cl3N3O4S and a molecular weight of 664.63 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 99662321
• Molecular Formula: C20H20Br2Cl3N3O4S
• Molecular Weight: 664.63 g/mol
• Exact Mass: 660.86
• IUPAC Name: 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1cc(C(=O)N[C@@H](NC(=S)Nc2cc(C)c(Br)cc2Br)C(Cl)(Cl)Cl)cc(OC)c1OC
• InChI: InChI=1S/C20H20Br2Cl3N3O4S/c1-9-5-13(12(22)8-11(9)21)26-19(33)28-18(20(23,24)25)27-17(29)10-6-14(30-2)16(32-4)15(7-10)31-3/h5-8,18H,1-4H3,(H,27,29)(H2,26,28,33)/t18-/m0/s1
• InChIKey: XEDWFHDCXWZWHB-SFHVURJKSA-N
• XLogP: 5.96
• TPSA: 80.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	5.96
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 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 99662321) is 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide is COc1cc(C(=O)N[C@@H](NC(=S)Nc2cc(C)c(Br)cc2Br)C(Cl)(Cl)Cl)cc(OC)c1OC.

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

The InChIKey is XEDWFHDCXWZWHB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Br2Cl3N3O4S/c1-9-5-13(12(22)8-11(9)21)26-19(33)28-18(20(23,24)25)27-17(29)10-6-14(30-2)16(32-4)15(7-10)31-3/h5-8,18H,1-4H3,(H,27,29)(H2,26,28,33)/t18-/m0/s1.

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

3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 664.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 99662321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).