3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

C14H24N2OS — CID 139376794

IUPAC3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(C)CCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2OS/c1-14(2,3)10-11(12(17)13(10)18)16(6)9-7-8-15(4)5/h7-9H2,1-6H3
InChIKeyLRYCLXOLGKXXLD-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.34
Rot. Bonds5

About 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376794) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376794
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(C)CCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2OS/c1-14(2,3)10-11(12(17)13(10)18)16(6)9-7-8-15(4)5/h7-9H2,1-6H3
InChIKeyLRYCLXOLGKXXLD-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.34
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-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-tert-butyl-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
3-tert-butyl-4-[3-[ethyl(methyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 146180683
2-[4-aminobutyl(methyl)amino]-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-(3-aminopropylamino)-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;bis(3-tert-butyl-2-[4-(methylamino)butylamino]-4-sulfanylidenecyclobut-2-en-1-one)
CID 167650315
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 161258878
3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278551
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046
3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155281019
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376794) is 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is CN(C)CCCN(C)c1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is LRYCLXOLGKXXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-14(2,3)10-11(12(17)13(10)18)16(6)9-7-8-15(4)5/h7-9H2,1-6H3.
What are the key properties of 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 268.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).