3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione

C16H28N2OS2 — CID 146180066

IUPAC3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCOCCN(C)c1c(C(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-6-18(7-2)9-11-19-10-8-17(5)14-13(12(3)4)15(20)16(14)21/h12H,6-11H2,1-5H3
InChIKeyUXJCHYGQQDYYQB-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.94
Rot. Bonds10

About 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione

3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione (PubChem CID 146180066) has the molecular formula C16H28N2OS2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione
PubChem CID146180066
Molecular FormulaC16H28N2OS2
Molecular Weight328.55 g/mol
Exact Mass328.16
IUPAC Name3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCOCCN(C)c1c(C(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-6-18(7-2)9-11-19-10-8-17(5)14-13(12(3)4)15(20)16(14)21/h12H,6-11H2,1-5H3
InChIKeyUXJCHYGQQDYYQB-UHFFFAOYSA-N
XLogP3.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione (CID 146180066) is 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione is CCN(CC)CCOCCN(C)c1c(C(C)C)c(=S)c1=S.
What is the InChIKey of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione?
The InChIKey is UXJCHYGQQDYYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS2/c1-6-18(7-2)9-11-19-10-8-17(5)14-13(12(3)4)15(20)16(14)21/h12H,6-11H2,1-5H3.
What are the key properties of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione?
3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione has a molecular weight of 328.55 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146180066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).