3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

C14H24N2O2S — CID 146179765

IUPAC3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2O2S/c1-14(2,3)10-11(12(17)13(10)19)16(5)7-9-18-8-6-15-4/h15H,6-9H2,1-5H3
InChIKeyJFKVGWANVILHHD-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.62
Rot. Bonds7

About 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179765) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179765
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2O2S/c1-14(2,3)10-11(12(17)13(10)19)16(5)7-9-18-8-6-15-4/h15H,6-9H2,1-5H3
InChIKeyJFKVGWANVILHHD-UHFFFAOYSA-N
XLogP1.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146179765) is 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is CNCCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is JFKVGWANVILHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-14(2,3)10-11(12(17)13(10)19)16(5)7-9-18-8-6-15-4/h15H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 284.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).