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

C12H20N2OS2 — CID 146179657

IUPAC3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
SMILESCC(C)(C)c1c(NCCOCCN)c(=S)c1=S
InChIInChI=1S/C12H20N2OS2/c1-12(2,3)8-9(11(17)10(8)16)14-5-7-15-6-4-13/h14H,4-7,13H2,1-3H3
InChIKeyFXDYLTBVWPTLNJ-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.71
Rot. Bonds6

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

3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione (PubChem CID 146179657) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
PubChem CID146179657
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
SMILESCC(C)(C)c1c(NCCOCCN)c(=S)c1=S
InChIInChI=1S/C12H20N2OS2/c1-12(2,3)8-9(11(17)10(8)16)14-5-7-15-6-4-13/h14H,4-7,13H2,1-3H3
InChIKeyFXDYLTBVWPTLNJ-UHFFFAOYSA-N
XLogP2.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.71
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-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione (CID 146179657) is 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione is CC(C)(C)c1c(NCCOCCN)c(=S)c1=S.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
The InChIKey is FXDYLTBVWPTLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-12(2,3)8-9(11(17)10(8)16)14-5-7-15-6-4-13/h14H,4-7,13H2,1-3H3.
What are the key properties of 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione?
3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione has a molecular weight of 272.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146179657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).