2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine

C₁₇H₃₃N₃O₂S — CID 156727829

About 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine

2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine (PubChem CID 156727829) has the molecular formula C₁₇H₃₃N₃O₂S and a molecular weight of 343.54 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
• PubChem CID: 156727829
• Molecular Formula: C₁₇H₃₃N₃O₂S
• Molecular Weight: 343.54 g/mol
• Exact Mass: 343.23
• IUPAC Name: 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
• SMILES: CCN(C)CC.CCN(CC)CCOCCNc1cc(=S)c1=O
• InChI: InChI=1S/C12H20N2O2S.C5H13N/c1-3-14(4-2)6-8-16-7-5-13-10-9-11(17)12(10)15;1-4-6(3)5-2/h9,13H,3-8H2,1-2H3;4-5H2,1-3H3
• InChIKey: QTCPLGSLBVDKAO-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.54
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?

The IUPAC name of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine (CID 156727829) is 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine.

What is the SMILES notation for 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?

The canonical SMILES for 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine is CCN(C)CC.CCN(CC)CCOCCNc1cc(=S)c1=O.

What is the InChIKey of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?

The InChIKey is QTCPLGSLBVDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S.C5H13N/c1-3-14(4-2)6-8-16-7-5-13-10-9-11(17)12(10)15;1-4-6(3)5-2/h9,13H,3-8H2,1-2H3;4-5H2,1-3H3.

What are the key properties of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?

2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine has a molecular weight of 343.54 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine is sourced from PubChem (CID 156727829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156727829 — identifiers, structure, computed properties (public domain)

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