Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate

C₁₆H₁₄F₃N₃OS — CID 168611306

About Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate

Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate (PubChem CID 168611306) has the molecular formula C₁₆H₁₄F₃N₃OS and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate.

Molecular Properties

• Compound Name: Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
• PubChem CID: 168611306
• Molecular Formula: C₁₆H₁₄F₃N₃OS
• Molecular Weight: 353.37 g/mol
• Exact Mass: 353.08
• IUPAC Name: benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
• SMILES: NC(=NN=Cc1ccc(OC(F)F)c(F)c1)SCc1ccccc1
• InChI: InChI=1S/C16H14F3N3OS/c17-13-8-12(6-7-14(13)23-15(18)19)9-21-22-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,20,22)
• InChIKey: WJKAUFLOFCIXLS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.37
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate?

The IUPAC name of Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate (CID 168611306) is benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate.

What is the SMILES notation for Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate?

The canonical SMILES for Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(OC(F)F)c(F)c1)SCc1ccccc1.

What is the InChIKey of Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate?

The InChIKey is WJKAUFLOFCIXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c17-13-8-12(6-7-14(13)23-15(18)19)9-21-22-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,20,22).

What are the key properties of Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate?

Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate has a molecular weight of 353.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168611306 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.