3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione

C13H22N2OS2 — CID 146475254

IUPAC3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
SMILESCN(CCOCCN)c1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C13H22N2OS2/c1-13(2,3)9-10(12(18)11(9)17)15(4)6-8-16-7-5-14/h5-8,14H2,1-4H3
InChIKeyRCFFWXPXKXQQKB-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.73
Rot. Bonds6

About 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione

3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione (PubChem CID 146475254) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
PubChem CID146475254
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
SMILESCN(CCOCCN)c1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C13H22N2OS2/c1-13(2,3)9-10(12(18)11(9)17)15(4)6-8-16-7-5-14/h5-8,14H2,1-4H3
InChIKeyRCFFWXPXKXQQKB-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.73
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-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-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

Related Compounds

3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 153438709
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633
3-tert-butyl-4-[3-[ethyl(methyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 146180683
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[2-[2-(dipropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
CID 167548300
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 155278234
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanamine
CID 58108235
3-[2-(2-aminoethoxy)ethylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;3-[2-(2-aminoethoxy)ethyl-methylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-(dipropylamino)butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167568705
3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 155278404
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 161258878
3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
CID 153438729
2-[2-[methanidyl(methyl)amino]ethoxy]ethanamine
CID 91305117
3-(2-aminoethoxy)-N,N-dimethylpropan-1-amine
CID 56993773

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione (CID 146475254) is 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione is CN(CCOCCN)c1c(C(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
The InChIKey is RCFFWXPXKXQQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-13(2,3)9-10(12(18)11(9)17)15(4)6-8-16-7-5-14/h5-8,14H2,1-4H3.
What are the key properties of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione has a molecular weight of 286.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146475254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).