3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione

C13H22N2OS2 — CID 139376811

IUPAC3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCOCCNc1c(C)c(=S)c1=S
InChIInChI=1S/C13H22N2OS2/c1-4-15(5-2)7-9-16-8-6-14-11-10(3)12(17)13(11)18/h14H,4-9H2,1-3H3
InChIKeyZMEYBRUSAGZLHK-UHFFFAOYSA-N
MW286.47 g/mol
LogP3.10
Rot. Bonds9

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

3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione (PubChem CID 139376811) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione
PubChem CID139376811
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCOCCNc1c(C)c(=S)c1=S
InChIInChI=1S/C13H22N2OS2/c1-4-15(5-2)7-9-16-8-6-14-11-10(3)12(17)13(11)18/h14H,4-9H2,1-3H3
InChIKeyZMEYBRUSAGZLHK-UHFFFAOYSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 53.10
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'}

Analyze 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione (CID 139376811) is 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione is CCN(CC)CCOCCNc1c(C)c(=S)c1=S.
What is the InChIKey of 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The InChIKey is ZMEYBRUSAGZLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-4-15(5-2)7-9-16-8-6-14-11-10(3)12(17)13(11)18/h14H,4-9H2,1-3H3.
What are the key properties of 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione?
3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione has a molecular weight of 286.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).