2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide

C11H20N2OS — CID 116679062

IUPAC2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide
SMILESCCC(CSC)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H20N2OS/c1-4-10(7-15-3)13-11(14)8(2)9-5-12-6-9/h10,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyBDSKUBUZJFHNHM-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.16
Rot. Bonds5

About 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide

2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide (PubChem CID 116679062) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide
PubChem CID116679062
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide
SMILESCCC(CSC)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H20N2OS/c1-4-10(7-15-3)13-11(14)8(2)9-5-12-6-9/h10,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyBDSKUBUZJFHNHM-UHFFFAOYSA-N
XLogP1.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1-methylsulfanylbutan-2-yl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide (CID 116679062) is 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide is CCC(CSC)NC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide?
The InChIKey is BDSKUBUZJFHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-4-10(7-15-3)13-11(14)8(2)9-5-12-6-9/h10,12H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide?
2-(azetidin-3-ylidene)-N-(1-methylsulfanylbutan-2-yl)propanamide has a molecular weight of 228.36 g/mol, XLogP of 1.16, 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-(1-methylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 116679062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).