3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide

C17H15BrCl3N3OS — CID 3731670

About 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide

3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3731670) has the molecular formula C17H15BrCl3N3OS and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3731670
• Molecular Formula: C17H15BrCl3N3OS
• Molecular Weight: 495.66 g/mol
• Exact Mass: 492.92
• IUPAC Name: 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccccc1NC(=S)NC(NC(=O)c1cccc(Br)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H15BrCl3N3OS/c1-10-5-2-3-8-13(10)22-16(26)24-15(17(19,20)21)23-14(25)11-6-4-7-12(18)9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)
• InChIKey: FXFWPVNIKQPIME-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.17
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 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 3731670) is 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccccc1NC(=S)NC(NC(=O)c1cccc(Br)c1)C(Cl)(Cl)Cl.

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

The InChIKey is FXFWPVNIKQPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl3N3OS/c1-10-5-2-3-8-13(10)22-16(26)24-15(17(19,20)21)23-14(25)11-6-4-7-12(18)9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26).

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

3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 495.66 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3731670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).