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

C10H18N2OS — CID 116677983

IUPAC2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C10H18N2OS/c1-8(9-6-11-7-9)10(13)12-4-3-5-14-2/h11H,3-7H2,1-2H3,(H,12,13)
InChIKeyGRGGCLMROHMRNQ-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.78
Rot. Bonds5

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

2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide (PubChem CID 116677983) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide
PubChem CID116677983
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)C(C)=C1CNC1
InChIInChI=1S/C10H18N2OS/c1-8(9-6-11-7-9)10(13)12-4-3-5-14-2/h11H,3-7H2,1-2H3,(H,12,13)
InChIKeyGRGGCLMROHMRNQ-UHFFFAOYSA-N
XLogP0.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.78
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-(3-methylsulfanylpropyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide (CID 116677983) is 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide is CSCCCNC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide?
The InChIKey is GRGGCLMROHMRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-8(9-6-11-7-9)10(13)12-4-3-5-14-2/h11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide?
2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide has a molecular weight of 214.33 g/mol, XLogP of 0.78, 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-(3-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 116677983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).