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

C11H18N2OS — CID 153438702

IUPAC2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCC(C)(C)C)c1c(N)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-11(2,3)5-6-13(4)8-7(12)9(14)10(8)15/h5-6,12H2,1-4H3
InChIKeyHMFZEICPAZKHLD-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.11
Rot. Bonds3

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

2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 153438702) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID153438702
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCC(C)(C)C)c1c(N)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-11(2,3)5-6-13(4)8-7(12)9(14)10(8)15/h5-6,12H2,1-4H3
InChIKeyHMFZEICPAZKHLD-UHFFFAOYSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3,3-dimethylbutyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 153438675
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179875
2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507041
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167267612
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
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
3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
CID 146180088
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 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 153438702) is 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CN(CCC(C)(C)C)c1c(N)c(=O)c1=S.
What is the InChIKey of 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is HMFZEICPAZKHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-11(2,3)5-6-13(4)8-7(12)9(14)10(8)15/h5-6,12H2,1-4H3.
What are the key properties of 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 153438702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).