3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione

C13H22N2OS2 — CID 146179658

IUPAC3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
SMILESCNCCOCCNc1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C13H22N2OS2/c1-13(2,3)9-10(12(18)11(9)17)15-6-8-16-7-5-14-4/h14-15H,5-8H2,1-4H3
InChIKeyDEVRQUYSICCDGF-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.97
Rot. Bonds7

About 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione

3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 146179658) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
PubChem CID146179658
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
SMILESCNCCOCCNc1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C13H22N2OS2/c1-13(2,3)9-10(12(18)11(9)17)15-6-8-16-7-5-14-4/h14-15H,5-8H2,1-4H3
InChIKeyDEVRQUYSICCDGF-UHFFFAOYSA-N
XLogP2.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione (CID 146179658) is 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione is CNCCOCCNc1c(C(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is DEVRQUYSICCDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-13(2,3)9-10(12(18)11(9)17)15-6-8-16-7-5-14-4/h14-15H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 286.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-(methylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146179658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).