1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate

C₁₈H₁₆FN₅S — CID 135141831

About 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate

1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate (PubChem CID 135141831) has the molecular formula C₁₈H₁₆FN₅S and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate.

Molecular Properties

• Compound Name: 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
• PubChem CID: 135141831
• Molecular Formula: C₁₈H₁₆FN₅S
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.11
• IUPAC Name: 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
• SMILES: C/N=C(\N)SC(C)Cc1cc(C#Cc2ccc(C#N)cn2)cnc1F
• InChI: InChI=1S/C18H16FN5S/c1-12(25-18(21)22-2)7-15-8-13(10-24-17(15)19)3-5-16-6-4-14(9-20)11-23-16/h4,6,8,10-12H,7H2,1-2H3,(H2,21,22)
• InChIKey: BJRMTZYHWLODEA-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?

The IUPAC name of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate (CID 135141831) is 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate.

What is the SMILES notation for 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?

The canonical SMILES for 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate is C/N=C(\N)SC(C)Cc1cc(C#Cc2ccc(C#N)cn2)cnc1F.

What is the InChIKey of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?

The InChIKey is BJRMTZYHWLODEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S/c1-12(25-18(21)22-2)7-15-8-13(10-24-17(15)19)3-5-16-6-4-14(9-20)11-23-16/h4,6,8,10-12H,7H2,1-2H3,(H2,21,22).

What are the key properties of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?

1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate has a molecular weight of 353.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate is sourced from PubChem (CID 135141831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135141831 — identifiers, structure, computed properties (public domain)

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