4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one

C9H14N2OS — CID 90842295

IUPAC4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one
SMILESCSCCCn1ccc(N)cc1=O
InChIInChI=1S/C9H14N2OS/c1-13-6-2-4-11-5-3-8(10)7-9(11)12/h3,5,7H,2,4,6,10H2,1H3
InChIKeyVGBDNDVEHYXETC-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.18
Rot. Bonds4

About 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one

4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one (PubChem CID 90842295) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one.

Molecular Properties

Compound Name4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one
PubChem CID90842295
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one
SMILESCSCCCn1ccc(N)cc1=O
InChIInChI=1S/C9H14N2OS/c1-13-6-2-4-11-5-3-8(10)7-9(11)12/h3,5,7H,2,4,6,10H2,1H3
InChIKeyVGBDNDVEHYXETC-UHFFFAOYSA-N
XLogP1.18
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one?
The IUPAC name of 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one (CID 90842295) is 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one.
What is the SMILES notation for 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one?
The canonical SMILES for 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one is CSCCCn1ccc(N)cc1=O.
What is the InChIKey of 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one?
The InChIKey is VGBDNDVEHYXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-13-6-2-4-11-5-3-8(10)7-9(11)12/h3,5,7H,2,4,6,10H2,1H3.
What are the key properties of 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one?
4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-methylsulfanylpropyl)pyridin-2-one is sourced from PubChem (CID 90842295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).