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

C15H26N2OS — CID 153438731

IUPAC2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(C)CCCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C15H26N2OS/c1-6-17(5)10-8-7-9-16-12-11(15(2,3)4)13(18)14(12)19/h16H,6-10H2,1-5H3
InChIKeyNNTHPWQUGKKGHT-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.09
Rot. Bonds7

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

2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 153438731) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID153438731
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(C)CCCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C15H26N2OS/c1-6-17(5)10-8-7-9-16-12-11(15(2,3)4)13(18)14(12)19/h16H,6-10H2,1-5H3
InChIKeyNNTHPWQUGKKGHT-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.09
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 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-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-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
CID 146179925
3-tert-butyl-4-[3-[ethyl(methyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 146179851
3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 153438719
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716
3-tert-butyl-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
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-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
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
3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
CID 146180076
2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180061
3-tert-butyl-4-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 146180039

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 153438731) is 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCN(C)CCCCNc1c(C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is NNTHPWQUGKKGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-6-17(5)10-8-7-9-16-12-11(15(2,3)4)13(18)14(12)19/h16H,6-10H2,1-5H3.
What are the key properties of 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 282.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 153438731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).