3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

C₁₃H₂₂N₂OS — CID 146180017

About 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180017) has the molecular formula C₁₃H₂₂N₂OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
• PubChem CID: 146180017
• Molecular Formula: C₁₃H₂₂N₂OS
• Molecular Weight: 254.40 g/mol
• Exact Mass: 254.15
• IUPAC Name: 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
• SMILES: CN(CCCCC(C)(C)C)c1c(N)c(=S)c1=O
• InChI: InChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15(4)10-9(14)12(17)11(10)16/h5-8,14H2,1-4H3
• InChIKey: HPFVRAYGNVCMEW-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.40
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?

The IUPAC name of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146180017) is 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

What is the SMILES notation for 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?

The canonical SMILES for 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CN(CCCCC(C)(C)C)c1c(N)c(=S)c1=O.

What is the InChIKey of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?

The InChIKey is HPFVRAYGNVCMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15(4)10-9(14)12(17)11(10)16/h5-8,14H2,1-4H3.

What are the key properties of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?

3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146180017 — identifiers, structure, computed properties (public domain)

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