3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one

C13H22N2O2S — CID 139376759

IUPAC3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCOCCNc1c(C)c(=S)c1=O
InChIInChI=1S/C13H22N2O2S/c1-4-6-15(3)7-9-17-8-5-14-11-10(2)13(18)12(11)16/h14H,4-9H2,1-3H3
InChIKeyLXVDVWKGLZHHOY-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.73
Rot. Bonds9

About 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one

3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376759) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376759
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCOCCNc1c(C)c(=S)c1=O
InChIInChI=1S/C13H22N2O2S/c1-4-6-15(3)7-9-17-8-5-14-11-10(2)13(18)12(11)16/h14H,4-9H2,1-3H3
InChIKeyLXVDVWKGLZHHOY-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376759) is 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(C)CCOCCNc1c(C)c(=S)c1=O.
What is the InChIKey of 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is LXVDVWKGLZHHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-6-15(3)7-9-17-8-5-14-11-10(2)13(18)12(11)16/h14H,4-9H2,1-3H3.
What are the key properties of 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 270.40 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).