4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one

C10H15N3OS — CID 137403755

IUPAC4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CC(SN)C2)cc1=O
InChIInChI=1S/C10H15N3OS/c1-12-3-2-8(4-10(12)14)5-13-6-9(7-13)15-11/h2-4,9H,5-7,11H2,1H3
InChIKeyQGNVDVAVUFDLGE-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.18
Rot. Bonds3

About 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one

4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one (PubChem CID 137403755) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one
PubChem CID137403755
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CC(SN)C2)cc1=O
InChIInChI=1S/C10H15N3OS/c1-12-3-2-8(4-10(12)14)5-13-6-9(7-13)15-11/h2-4,9H,5-7,11H2,1H3
InChIKeyQGNVDVAVUFDLGE-UHFFFAOYSA-N
XLogP0.18
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one (CID 137403755) is 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one is Cn1ccc(CN2CC(SN)C2)cc1=O.
What is the InChIKey of 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one?
The InChIKey is QGNVDVAVUFDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-12-3-2-8(4-10(12)14)5-13-6-9(7-13)15-11/h2-4,9H,5-7,11H2,1H3.
What are the key properties of 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one?
4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one has a molecular weight of 225.32 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminosulfanylazetidin-1-yl)methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 137403755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).