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

C18H32N2O2S — CID 146180061

IUPAC2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCOCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C18H32N2O2S/c1-6-9-20(10-7-2)11-13-22-12-8-19-15-14(18(3,4)5)16(21)17(15)23/h19H,6-13H2,1-5H3
InChIKeyGIKQYKYBNDCBNY-UHFFFAOYSA-N
MW340.53 g/mol
LogP3.50
Rot. Bonds11

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

2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180061) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146180061
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC Name2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCOCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C18H32N2O2S/c1-6-9-20(10-7-2)11-13-22-12-8-19-15-14(18(3,4)5)16(21)17(15)23/h19H,6-13H2,1-5H3
InChIKeyGIKQYKYBNDCBNY-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.50
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'}

Analyze 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(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
CID 157264285
2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376768
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167700282
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179776
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[2-[2-(dipropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
CID 167548300
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
CID 146179835
3-[2-(2-aminoethoxy)ethylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;3-[2-(2-aminoethoxy)ethyl-methylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-(dipropylamino)butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167568705
3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153333307
2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 167554322
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278544

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146180061) is 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CCC)CCOCCNc1c(C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is GIKQYKYBNDCBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-6-9-20(10-7-2)11-13-22-12-8-19-15-14(18(3,4)5)16(21)17(15)23/h19H,6-13H2,1-5H3.
What are the key properties of 2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 340.53 g/mol, XLogP of 3.50, 11 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-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).