4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide

C17H14Cl5N3OS — CID 2305777

About 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2305777) has the molecular formula C17H14Cl5N3OS and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 2305777
• Molecular Formula: C17H14Cl5N3OS
• Molecular Weight: 485.65 g/mol
• Exact Mass: 482.93
• IUPAC Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@H](NC(=S)Nc2c(Cl)cccc2Cl)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C17H14Cl5N3OS/c1-9-5-7-10(8-6-9)14(26)24-15(17(20,21)22)25-16(27)23-13-11(18)3-2-4-12(13)19/h2-8,15H,1H3,(H,24,26)(H2,23,25,27)/t15-/m1/s1
• InChIKey: KCYUHTMJGAFWTH-OAHLLOKOSA-N
• XLogP: 5.71
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.71
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 2305777) is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(C(=O)N[C@H](NC(=S)Nc2c(Cl)cccc2Cl)C(Cl)(Cl)Cl)cc1.

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

The InChIKey is KCYUHTMJGAFWTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14Cl5N3OS/c1-9-5-7-10(8-6-9)14(26)24-15(17(20,21)22)25-16(27)23-13-11(18)3-2-4-12(13)19/h2-8,15H,1H3,(H,24,26)(H2,23,25,27)/t15-/m1/s1.

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

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 485.65 g/mol, XLogP of 5.71, 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-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2305777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).