4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

C20H15Cl3FN3OS — CID 1336851

About 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 1336851) has the molecular formula C20H15Cl3FN3OS and a molecular weight of 470.78 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
• PubChem CID: 1336851
• Molecular Formula: C20H15Cl3FN3OS
• Molecular Weight: 470.78 g/mol
• Exact Mass: 469.00
• IUPAC Name: 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(F)cc1
• InChI: InChI=1S/C20H15Cl3FN3OS/c21-20(22,23)18(26-17(28)13-8-10-14(24)11-9-13)27-19(29)25-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29)/t18-/m0/s1
• InChIKey: YSAIGQGOQICIDY-SFHVURJKSA-N
• XLogP: 5.39
• 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	470.78
LogP ≤ 5	5.39
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-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The IUPAC name of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (CID 1336851) is 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The canonical SMILES for 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The InChIKey is YSAIGQGOQICIDY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15Cl3FN3OS/c21-20(22,23)18(26-17(28)13-8-10-14(24)11-9-13)27-19(29)25-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29)/t18-/m0/s1.

What are the key properties of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 470.78 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 1336851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).