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

C16H28N2OS2 — CID 153438709

IUPAC3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione
SMILESCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-7-17(5)8-10-19-11-9-18(6)13-12(16(2,3)4)14(20)15(13)21/h7-11H2,1-6H3
InChIKeyQLJWQKMLHXCSPP-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.72
Rot. Bonds8

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

3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 153438709) has the molecular formula C16H28N2OS2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione
PubChem CID153438709
Molecular FormulaC16H28N2OS2
Molecular Weight328.55 g/mol
Exact Mass328.16
IUPAC Name3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione
SMILESCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-7-17(5)8-10-19-11-9-18(6)13-12(16(2,3)4)14(20)15(13)21/h7-11H2,1-6H3
InChIKeyQLJWQKMLHXCSPP-UHFFFAOYSA-N
XLogP3.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
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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Related Compounds

3-tert-butyl-4-[3-[ethyl(methyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 146180683
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
CID 146475254
3-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione
CID 146180068
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-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633
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-tert-butyl-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 155278404
3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
CID 153438729
3-tert-butyl-4-[4-(diethylamino)butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dimethylamino)butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dipropylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(methyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[methyl-[4-[methyl(propyl)amino]butyl]amino]cyclobut-3-ene-1,2-dithione
CID 167665978
3-tert-butyl-4-[4-(diethylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dimethylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(methyl)amino]butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[methyl-[4-(methylamino)butyl]amino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 167673286

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione (CID 153438709) is 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione is CCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is QLJWQKMLHXCSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS2/c1-7-17(5)8-10-19-11-9-18(6)13-12(16(2,3)4)14(20)15(13)21/h7-11H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione?
3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 328.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 153438709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).