2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one

C13H22N2OS — CID 155599648

IUPAC2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCCCNc1cc(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-3-8-15(4-2)9-6-5-7-14-11-10-12(17)13(11)16/h10,14H,3-9H2,1-2H3
InChIKeySAXMSKJJDZAEPD-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.58
Rot. Bonds9

About 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one

2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155599648) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155599648
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCCCNc1cc(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-3-8-15(4-2)9-6-5-7-14-11-10-12(17)13(11)16/h10,14H,3-9H2,1-2H3
InChIKeySAXMSKJJDZAEPD-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.58
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'}

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Related Compounds

potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione
CID 155719999
3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 156818351
3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376714
2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
CID 156727829
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 155599638
N-tert-butyl-N'-ethyl-N'-propylbutane-1,4-diamine
CID 62422518
potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155720115
N-ethyl-N-propyldecan-1-amine
CID 56933807
3-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 156818276
3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 167267503
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 155599648) is 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CC)CCCCNc1cc(=S)c1=O.
What is the InChIKey of 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is SAXMSKJJDZAEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-8-15(4-2)9-6-5-7-14-11-10-12(17)13(11)16/h10,14H,3-9H2,1-2H3.
What are the key properties of 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155599648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).