Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate

C₁₅H₁₂FN₃S — CID 5108539

About Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate

Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate (PubChem CID 5108539) has the molecular formula C₁₅H₁₂FN₃S and a molecular weight of 285.35 g/mol. Its IUPAC name is benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

• Compound Name: Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate
• PubChem CID: 5108539
• Molecular Formula: C₁₅H₁₂FN₃S
• Molecular Weight: 285.35 g/mol
• Exact Mass: 285.07
• IUPAC Name: benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate
• SMILES: N#CN/C(=N/c1ccc(F)cc1)SCc1ccccc1
• InChI: InChI=1S/C15H12FN3S/c16-13-6-8-14(9-7-13)19-15(18-11-17)20-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19)
• InChIKey: FRQMFZYKHYJKIE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 48.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.35
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate?

The IUPAC name of Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate (CID 5108539) is benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate.

What is the SMILES notation for Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate?

The canonical SMILES for Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate is N#CN/C(=N/c1ccc(F)cc1)SCc1ccccc1.

What is the InChIKey of Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate?

The InChIKey is FRQMFZYKHYJKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S/c16-13-6-8-14(9-7-13)19-15(18-11-17)20-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19).

What are the key properties of Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate?

Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate has a molecular weight of 285.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-cyano-N'-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 5108539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5108539 — identifiers, structure, computed properties (public domain)

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