[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

C₁₇H₁₃N₃O₄S — CID 108508572

About [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108508572) has the molecular formula C₁₇H₁₃N₃O₄S and a molecular weight of 355.38 g/mol. Its IUPAC name is [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

• Compound Name: [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
• PubChem CID: 108508572
• Molecular Formula: C₁₇H₁₃N₃O₄S
• Molecular Weight: 355.38 g/mol
• Exact Mass: 355.06
• IUPAC Name: [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
• SMILES: N#CSc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C17H13N3O4S/c18-9-25-13-4-2-12(3-5-13)20-17(22)16(21)19-8-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22)
• InChIKey: IZFUJMMFXUCPSQ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.38
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?

The IUPAC name of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108508572) is [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.

What is the SMILES notation for [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?

The canonical SMILES for [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?

The InChIKey is IZFUJMMFXUCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c18-9-25-13-4-2-12(3-5-13)20-17(22)16(21)19-8-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22).

What are the key properties of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?

[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 355.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108508572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108508572 — identifiers, structure, computed properties (public domain)

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