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

C16H28N2OS2 — CID 146179672

IUPAC3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCOCCNc1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-6-18(7-2)9-11-19-10-8-17-13-12(16(3,4)5)14(20)15(13)21/h17H,6-11H2,1-5H3
InChIKeyWCJXIPIPQUXCQA-UHFFFAOYSA-N
MW328.55 g/mol
LogP4.09
Rot. Bonds9

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

3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 146179672) has the molecular formula C16H28N2OS2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
PubChem CID146179672
Molecular FormulaC16H28N2OS2
Molecular Weight328.55 g/mol
Exact Mass328.16
IUPAC Name3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCOCCNc1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-6-18(7-2)9-11-19-10-8-17-13-12(16(3,4)5)14(20)15(13)21/h17H,6-11H2,1-5H3
InChIKeyWCJXIPIPQUXCQA-UHFFFAOYSA-N
XLogP4.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 54.09
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-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione (CID 146179672) is 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione is CCN(CC)CCOCCNc1c(C(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is WCJXIPIPQUXCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS2/c1-6-18(7-2)9-11-19-10-8-17-13-12(16(3,4)5)14(20)15(13)21/h17H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione?
3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 328.55 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).