2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide

C11H18N2OS — CID 106427558

IUPAC2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide
SMILESC=CCSCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H18N2OS/c1-3-5-15-6-4-13-11(14)9(2)10-7-12-8-10/h3,12H,1,4-8H2,2H3,(H,13,14)
InChIKeyFEKVNFJBWQALBF-UHFFFAOYSA-N
MW226.34 g/mol
LogP0.94
Rot. Bonds6

About 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide

2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide (PubChem CID 106427558) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide
PubChem CID106427558
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide
SMILESC=CCSCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H18N2OS/c1-3-5-15-6-4-13-11(14)9(2)10-7-12-8-10/h3,12H,1,4-8H2,2H3,(H,13,14)
InChIKeyFEKVNFJBWQALBF-UHFFFAOYSA-N
XLogP0.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide (CID 106427558) is 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide is C=CCSCCNC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide?
The InChIKey is FEKVNFJBWQALBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-5-15-6-4-13-11(14)9(2)10-7-12-8-10/h3,12H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide has a molecular weight of 226.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(2-prop-2-enylsulfanylethyl)propanamide is sourced from PubChem (CID 106427558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).