3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

C13H22N2OS — CID 146180017

IUPAC3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCCCC(C)(C)C)c1c(N)c(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15(4)10-9(14)12(17)11(10)16/h5-8,14H2,1-4H3
InChIKeyHPFVRAYGNVCMEW-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.89
Rot. Bonds5

About 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180017) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146180017
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCCCC(C)(C)C)c1c(N)c(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15(4)10-9(14)12(17)11(10)16/h5-8,14H2,1-4H3
InChIKeyHPFVRAYGNVCMEW-UHFFFAOYSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.89
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-amino-2-[5,5-dimethylhexyl(methyl)amino]-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-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681
2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438702
2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507041
3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
CID 146180088
3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 153438675
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167267612
3-amino-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;bis(3-amino-2-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one);3-amino-2-(4,4-dimethylpentyl)-4-sulfanylidenecyclobut-2-en-1-one;3-(diethylamino)-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;3-(dimethylamino)-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;2-[3,3-dimethylbutyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one;2-[3,3-dimethylbutyl(methyl)amino]-3-[ethyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167654850
2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 146475263
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146180017) is 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CN(CCCCC(C)(C)C)c1c(N)c(=S)c1=O.
What is the InChIKey of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is HPFVRAYGNVCMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15(4)10-9(14)12(17)11(10)16/h5-8,14H2,1-4H3.
What are the key properties of 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).