3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one

C11H18N2OS — CID 155278363

IUPAC3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCN(C)c1c(N(C)C)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-5-6-7-13(4)9-8(12(2)3)10(14)11(9)15/h5-7H2,1-4H3
InChIKeyZJXNGRHKIQASPH-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.95
Rot. Bonds5

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

3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155278363) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155278363
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCN(C)c1c(N(C)C)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-5-6-7-13(4)9-8(12(2)3)10(14)11(9)15/h5-7H2,1-4H3
InChIKeyZJXNGRHKIQASPH-UHFFFAOYSA-N
XLogP1.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180681
3-[butyl(methyl)amino]-4-(diethylamino)cyclobut-3-ene-1,2-dithione
CID 155278397
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
4-[butyl(methyl)amino]-3-[tert-butyl(methyl)amino]cyclobut-3-ene-1,2-dithione
CID 146475279
2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
CID 156727871
3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278551
3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155281019
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 146475263
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-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 155278363) is 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCCCN(C)c1c(N(C)C)c(=O)c1=S.
What is the InChIKey of 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is ZJXNGRHKIQASPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-5-6-7-13(4)9-8(12(2)3)10(14)11(9)15/h5-7H2,1-4H3.
What are the key properties of 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155278363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).