S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate

C₁₁H₁₄N₂O₂S₂ — CID 123417051

About S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate

S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate (PubChem CID 123417051) has the molecular formula C₁₁H₁₄N₂O₂S₂ and a molecular weight of 270.38 g/mol. Its IUPAC name is S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate.

Molecular Properties

• Compound Name: S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
• PubChem CID: 123417051
• Molecular Formula: C₁₁H₁₄N₂O₂S₂
• Molecular Weight: 270.38 g/mol
• Exact Mass: 270.05
• IUPAC Name: S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
• SMILES: O=C(CCCNC(=O)c1cccnc1)SCS
• InChI: InChI=1S/C11H14N2O2S2/c14-10(17-8-16)4-2-6-13-11(15)9-3-1-5-12-7-9/h1,3,5,7,16H,2,4,6,8H2,(H,13,15)
• InChIKey: SUYJQICHLRMFPF-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 59.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.38
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?

The IUPAC name of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate (CID 123417051) is S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate.

What is the SMILES notation for S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?

The canonical SMILES for S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate is O=C(CCCNC(=O)c1cccnc1)SCS.

What is the InChIKey of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?

The InChIKey is SUYJQICHLRMFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c14-10(17-8-16)4-2-6-13-11(15)9-3-1-5-12-7-9/h1,3,5,7,16H,2,4,6,8H2,(H,13,15).

What are the key properties of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?

S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate has a molecular weight of 270.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate is sourced from PubChem (CID 123417051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123417051 — identifiers, structure, computed properties (public domain)

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