2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide

C₁₇H₁₆Cl₃N₃O₂S — CID 2829995

About 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide

2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2829995) has the molecular formula C₁₇H₁₆Cl₃N₃O₂S and a molecular weight of 432.76 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 2829995
• Molecular Formula: C₁₇H₁₆Cl₃N₃O₂S
• Molecular Weight: 432.76 g/mol
• Exact Mass: 431.00
• IUPAC Name: 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccccc1C(=O)NC(NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H16Cl3N3O2S/c1-10-5-2-3-8-13(10)14(25)22-15(17(18,19)20)23-16(26)21-11-6-4-7-12(24)9-11/h2-9,15,24H,1H3,(H,22,25)(H2,21,23,26)
• InChIKey: VJMWOTWSKYKKCG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.76
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide (CID 2829995) is 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccccc1C(=O)NC(NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl.

What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is VJMWOTWSKYKKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O2S/c1-10-5-2-3-8-13(10)14(25)22-15(17(18,19)20)23-16(26)21-11-6-4-7-12(24)9-11/h2-9,15,24H,1H3,(H,22,25)(H2,21,23,26).

What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?

2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 432.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2829995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2829995 — identifiers, structure, computed properties (public domain)

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