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

C16H28N2O2S — CID 139376784

IUPAC2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCOCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C16H28N2O2S/c1-6-8-18(5)9-11-20-10-7-17-13-12(16(2,3)4)14(19)15(13)21/h17H,6-11H2,1-5H3
InChIKeyMBAFEXYCLQWAFC-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.72
Rot. Bonds9

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

2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376784) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376784
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCOCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C16H28N2O2S/c1-6-8-18(5)9-11-20-10-7-17-13-12(16(2,3)4)14(19)15(13)21/h17H,6-11H2,1-5H3
InChIKeyMBAFEXYCLQWAFC-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.72
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 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376784) is 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(C)CCOCCNc1c(C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is MBAFEXYCLQWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-6-8-18(5)9-11-20-10-7-17-13-12(16(2,3)4)14(19)15(13)21/h17H,6-11H2,1-5H3.
What are the key properties of 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 312.48 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).