2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide

C12H22N2OS — CID 116679145

IUPAC2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide
SMILESCCSCCC(C)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C12H22N2OS/c1-4-16-6-5-9(2)14-12(15)10(3)11-7-13-8-11/h9,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyPWPRGHQAWRDSFM-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.55
Rot. Bonds6

About 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide

2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide (PubChem CID 116679145) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide
PubChem CID116679145
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide
SMILESCCSCCC(C)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C12H22N2OS/c1-4-16-6-5-9(2)14-12(15)10(3)11-7-13-8-11/h9,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyPWPRGHQAWRDSFM-UHFFFAOYSA-N
XLogP1.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide (CID 116679145) is 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide is CCSCCC(C)NC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide?
The InChIKey is PWPRGHQAWRDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-16-6-5-9(2)14-12(15)10(3)11-7-13-8-11/h9,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide?
2-(azetidin-3-ylidene)-N-(4-ethylsulfanylbutan-2-yl)propanamide has a molecular weight of 242.39 g/mol, XLogP of 1.55, 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-(4-ethylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 116679145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).