N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine

C12H24N2S — CID 139829146

IUPACN-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine
SMILESCCNCCC=CSC=CCCNCC
InChIInChI=1S/C12H24N2S/c1-3-13-9-5-7-11-15-12-8-6-10-14-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyWXPQMHIWJUOIEV-UHFFFAOYSA-N
MW228.41 g/mol
LogP2.75
Rot. Bonds10

About N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine

N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine (PubChem CID 139829146) has the molecular formula C12H24N2S and a molecular weight of 228.41 g/mol. Its IUPAC name is N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine
PubChem CID139829146
Molecular FormulaC12H24N2S
Molecular Weight228.41 g/mol
Exact Mass228.17
IUPAC NameN-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine
SMILESCCNCCC=CSC=CCCNCC
InChIInChI=1S/C12H24N2S/c1-3-13-9-5-7-11-15-12-8-6-10-14-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyWXPQMHIWJUOIEV-UHFFFAOYSA-N
XLogP2.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine?
The IUPAC name of N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine (CID 139829146) is N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine.
What is the SMILES notation for N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine?
The canonical SMILES for N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine is CCNCCC=CSC=CCCNCC.
What is the InChIKey of N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine?
The InChIKey is WXPQMHIWJUOIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-3-13-9-5-7-11-15-12-8-6-10-14-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine?
N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine has a molecular weight of 228.41 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine is sourced from PubChem (CID 139829146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).