3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one

C9H12N2OS — CID 170477986

IUPAC3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one
SMILESNc1cc(C=CCCS)c[nH]c1=O
InChIInChI=1S/C9H12N2OS/c10-8-5-7(3-1-2-4-13)6-11-9(8)12/h1,3,5-6,13H,2,4,10H2,(H,11,12)
InChIKeyAHUDDVAPAKJQOB-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.29
Rot. Bonds3

About 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one

3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one (PubChem CID 170477986) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one
PubChem CID170477986
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one
SMILESNc1cc(C=CCCS)c[nH]c1=O
InChIInChI=1S/C9H12N2OS/c10-8-5-7(3-1-2-4-13)6-11-9(8)12/h1,3,5-6,13H,2,4,10H2,(H,11,12)
InChIKeyAHUDDVAPAKJQOB-UHFFFAOYSA-N
XLogP1.29
TPSA58.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170499793
3-amino-5-fluoro-1H-pyridin-2-one;ethanol
CID 158251621
4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol
CID 170477711
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one
CID 170477983
2-(4-sulfanylbut-1-enyl)fluoren-9-one
CID 170479323
4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid
CID 170479306
5-(4-aminobut-1-enyl)-1H-pyrimidin-2-one
CID 170487921
5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
CID 169453634
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one?
The IUPAC name of 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one (CID 170477986) is 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one?
The canonical SMILES for 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one is Nc1cc(C=CCCS)c[nH]c1=O.
What is the InChIKey of 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one?
The InChIKey is AHUDDVAPAKJQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c10-8-5-7(3-1-2-4-13)6-11-9(8)12/h1,3,5-6,13H,2,4,10H2,(H,11,12).
What are the key properties of 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one?
3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one has a molecular weight of 196.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one is sourced from PubChem (CID 170477986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).