3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

C20H15Cl4N3OS — CID 3093468

About 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 3093468) has the molecular formula C20H15Cl4N3OS and a molecular weight of 487.24 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
• PubChem CID: 3093468
• Molecular Formula: C20H15Cl4N3OS
• Molecular Weight: 487.24 g/mol
• Exact Mass: 484.97
• IUPAC Name: 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
• SMILES: O=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccc(Cl)c1
• InChI: InChI=1S/C20H15Cl4N3OS/c21-14-8-3-7-13(11-14)17(28)26-18(20(22,23)24)27-19(29)25-16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29)
• InChIKey: NREXLVXYDLHNOG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.24
LogP ≤ 5	5.91
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-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (CID 3093468) is 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The InChIKey is NREXLVXYDLHNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl4N3OS/c21-14-8-3-7-13(11-14)17(28)26-18(20(22,23)24)27-19(29)25-16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29).

What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 487.24 g/mol, XLogP of 5.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 3093468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).