2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide

C11H18N2OS — CID 116674794

IUPAC2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide
SMILESCC(C(=O)N(C)C1CCSC1)=C1CNC1
InChIInChI=1S/C11H18N2OS/c1-8(9-5-12-6-9)11(14)13(2)10-3-4-15-7-10/h10,12H,3-7H2,1-2H3
InChIKeyIVCMQNRIQKVKIZ-UHFFFAOYSA-N
MW226.34 g/mol
LogP0.87
Rot. Bonds2

About 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide

2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide (PubChem CID 116674794) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide
PubChem CID116674794
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide
SMILESCC(C(=O)N(C)C1CCSC1)=C1CNC1
InChIInChI=1S/C11H18N2OS/c1-8(9-5-12-6-9)11(14)13(2)10-3-4-15-7-10/h10,12H,3-7H2,1-2H3
InChIKeyIVCMQNRIQKVKIZ-UHFFFAOYSA-N
XLogP0.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-methyl-N-(thiolan-3-yl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide (CID 116674794) is 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide is CC(C(=O)N(C)C1CCSC1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide?
The InChIKey is IVCMQNRIQKVKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(9-5-12-6-9)11(14)13(2)10-3-4-15-7-10/h10,12H,3-7H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide?
2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide has a molecular weight of 226.34 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-methyl-N-(thiolan-3-yl)propanamide is sourced from PubChem (CID 116674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).