3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one

C14H24N2O2S — CID 153333307

IUPAC3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNCCOCCNc1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2O2S/c1-5-15-6-8-18-9-7-16-11-10(14(2,3)4)13(19)12(11)17/h15-16H,5-9H2,1-4H3
InChIKeyXDRGMJKIFGXJMJ-UHFFFAOYSA-N
MW284.42 g/mol
LogP1.99
Rot. Bonds8

About 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one

3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 153333307) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID153333307
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNCCOCCNc1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2O2S/c1-5-15-6-8-18-9-7-16-11-10(14(2,3)4)13(19)12(11)17/h15-16H,5-9H2,1-4H3
InChIKeyXDRGMJKIFGXJMJ-UHFFFAOYSA-N
XLogP1.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179776
2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376768
2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180061
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
CID 146179835
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167700282
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
2-(2,2-dimethylpropoxy)-N-ethylethanamine
CID 126704889
2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 157264285
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278544
N-ethyl-2-[5-[2-(ethylamino)ethoxy]-3,3-bis[2-[2-(ethylamino)ethoxy]ethyl]pentoxy]ethanamine
CID 143968135
3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 146180040
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 153333307) is 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCNCCOCCNc1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is XDRGMJKIFGXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-5-15-6-8-18-9-7-16-11-10(14(2,3)4)13(19)12(11)17/h15-16H,5-9H2,1-4H3.
What are the key properties of 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 284.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 153333307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).