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

C16H28N2OS — CID 153438732

IUPAC3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCCNc1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C16H28N2OS/c1-6-10-18(7-2)11-8-9-17-13-12(16(3,4)5)15(20)14(13)19/h17H,6-11H2,1-5H3
InChIKeyODJINTDMSLEFGY-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.48
Rot. Bonds8

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

3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 153438732) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID153438732
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCCNc1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C16H28N2OS/c1-6-10-18(7-2)11-8-9-17-13-12(16(3,4)5)15(20)14(13)19/h17H,6-11H2,1-5H3
InChIKeyODJINTDMSLEFGY-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-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

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-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716
2-(2-aminoethylamino)-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-(diethylamino)ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-(dimethylamino)ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-(dipropylamino)ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[ethyl(methyl)amino]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[ethyl(propyl)amino]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-(methylamino)ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[methyl(propyl)amino]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167668300
3-tert-butyl-4-[3-[ethyl(methyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 146179851
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376714
2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180061
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179776
2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155599648
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
3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 153438719
3-tert-butyl-4-[4-(diethylamino)butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dimethylamino)butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dipropylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(methyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[methyl-[4-[methyl(propyl)amino]butyl]amino]cyclobut-3-ene-1,2-dithione
CID 167665978

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 153438732) is 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CC)CCCNc1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is ODJINTDMSLEFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-6-10-18(7-2)11-8-9-17-13-12(16(3,4)5)15(20)14(13)19/h17H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 296.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 153438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).