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

C11H16N2OS — CID 106427960

IUPAC2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide
SMILESC#CCSCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H16N2OS/c1-3-5-15-6-4-13-11(14)9(2)10-7-12-8-10/h1,12H,4-8H2,2H3,(H,13,14)
InChIKeyAYPHDQUQVXECLD-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.39
Rot. Bonds5

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

2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide (PubChem CID 106427960) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide
PubChem CID106427960
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide
SMILESC#CCSCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H16N2OS/c1-3-5-15-6-4-13-11(14)9(2)10-7-12-8-10/h1,12H,4-8H2,2H3,(H,13,14)
InChIKeyAYPHDQUQVXECLD-UHFFFAOYSA-N
XLogP0.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide (CID 106427960) is 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide is C#CCSCCNC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The InChIKey is AYPHDQUQVXECLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-5-15-6-4-13-11(14)9(2)10-7-12-8-10/h1,12H,4-8H2,2H3,(H,13,14).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide has a molecular weight of 224.33 g/mol, XLogP of 0.39, 5 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-ynylsulfanylethyl)propanamide is sourced from PubChem (CID 106427960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).