3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

C18H32N2O2S — CID 146179630

IUPAC3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C18H32N2O2S/c1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)17(23)16(15)21/h7-13H2,1-6H3
InChIKeyGCFJOGRMBOMFSL-UHFFFAOYSA-N
MW340.53 g/mol
LogP3.13
Rot. Bonds10

About 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179630) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179630
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC Name3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C18H32N2O2S/c1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)17(23)16(15)21/h7-13H2,1-6H3
InChIKeyGCFJOGRMBOMFSL-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.13
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-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146179630) is 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is GCFJOGRMBOMFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)17(23)16(15)21/h7-13H2,1-6H3.
What are the key properties of 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 340.53 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).