[(decylamino)carbamothioylamino] thiocyanate

C₁₂H₂₄N₄S₂ — CID 150157957

About [(decylamino)carbamothioylamino] thiocyanate

[(decylamino)carbamothioylamino] thiocyanate (PubChem CID 150157957) has the molecular formula C₁₂H₂₄N₄S₂ and a molecular weight of 288.49 g/mol. Its IUPAC name is [(decylamino)carbamothioylamino] thiocyanate.

Molecular Properties

• Compound Name: [(decylamino)carbamothioylamino] thiocyanate
• PubChem CID: 150157957
• Molecular Formula: C₁₂H₂₄N₄S₂
• Molecular Weight: 288.49 g/mol
• Exact Mass: 288.14
• IUPAC Name: [(decylamino)carbamothioylamino] thiocyanate
• SMILES: CCCCCCCCCCNNC(=S)NSC#N
• InChI: InChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-9-10-14-15-12(17)16-18-11-13/h14H,2-10H2,1H3,(H2,15,16,17)
• InChIKey: FGQIMDBFQAMZBV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 59.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(decylamino)carbamothioylamino] thiocyanate?

The IUPAC name of [(decylamino)carbamothioylamino] thiocyanate (CID 150157957) is [(decylamino)carbamothioylamino] thiocyanate.

What is the SMILES notation for [(decylamino)carbamothioylamino] thiocyanate?

The canonical SMILES for [(decylamino)carbamothioylamino] thiocyanate is CCCCCCCCCCNNC(=S)NSC#N.

What is the InChIKey of [(decylamino)carbamothioylamino] thiocyanate?

The InChIKey is FGQIMDBFQAMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-9-10-14-15-12(17)16-18-11-13/h14H,2-10H2,1H3,(H2,15,16,17).

What are the key properties of [(decylamino)carbamothioylamino] thiocyanate?

[(decylamino)carbamothioylamino] thiocyanate has a molecular weight of 288.49 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(decylamino)carbamothioylamino] thiocyanate is sourced from PubChem (CID 150157957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150157957 — identifiers, structure, computed properties (public domain)

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