2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide

C9H16N2OS — CID 116677981

IUPAC2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C9H16N2OS/c1-7(8-5-10-6-8)9(12)11-3-4-13-2/h10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZYLYDQKYRJIRHK-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.39
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide

2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide (PubChem CID 116677981) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide
PubChem CID116677981
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C9H16N2OS/c1-7(8-5-10-6-8)9(12)11-3-4-13-2/h10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZYLYDQKYRJIRHK-UHFFFAOYSA-N
XLogP0.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
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'}

Analyze 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide (CID 116677981) is 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide is CSCCNC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is ZYLYDQKYRJIRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7(8-5-10-6-8)9(12)11-3-4-13-2/h10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 200.31 g/mol, XLogP of 0.39, 4 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-methylsulfanylethyl)propanamide is sourced from PubChem (CID 116677981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).