3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one

C14H24N2OS2 — CID 146179925

IUPAC3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
SMILESCCN(C)CCCCNc1c(C(C)(C)S)c(=O)c1=S
InChIInChI=1S/C14H24N2OS2/c1-5-16(4)9-7-6-8-15-11-10(14(2,3)19)12(17)13(11)18/h15,19H,5-9H2,1-4H3
InChIKeyQSNFXFRTIBCCLR-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.96
Rot. Bonds8

About 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one

3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one (PubChem CID 146179925) has the molecular formula C14H24N2OS2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
PubChem CID146179925
Molecular FormulaC14H24N2OS2
Molecular Weight300.49 g/mol
Exact Mass300.13
IUPAC Name3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
SMILESCCN(C)CCCCNc1c(C(C)(C)S)c(=O)c1=S
InChIInChI=1S/C14H24N2OS2/c1-5-16(4)9-7-6-8-15-11-10(14(2,3)19)12(17)13(11)18/h15,19H,5-9H2,1-4H3
InChIKeyQSNFXFRTIBCCLR-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
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-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
CID 146180076
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
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
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
2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180061

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one?
The IUPAC name of 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one (CID 146179925) is 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one?
The canonical SMILES for 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one is CCN(C)CCCCNc1c(C(C)(C)S)c(=O)c1=S.
What is the InChIKey of 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one?
The InChIKey is QSNFXFRTIBCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS2/c1-5-16(4)9-7-6-8-15-11-10(14(2,3)19)12(17)13(11)18/h15,19H,5-9H2,1-4H3.
What are the key properties of 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one?
3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one has a molecular weight of 300.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 146179925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).