[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium

C16H20N3O3S+ — CID 4920719

IUPAC[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium
SMILESCSCCC([NH3+])C(=O)NN=Cc1coc2ccc(C)cc2c1=O
InChIInChI=1S/C16H19N3O3S/c1-10-3-4-14-12(7-10)15(20)11(9-22-14)8-18-19-16(21)13(17)5-6-23-2/h3-4,7-9,13H,5-6,17H2,1-2H3,(H,19,21)/p+1
InChIKeyJGIBALQMPJKKFZ-UHFFFAOYSA-O
MW334.42 g/mol
LogP0.92
Rot. Bonds6

About [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium

[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium (PubChem CID 4920719) has the molecular formula C16H20N3O3S+ and a molecular weight of 334.42 g/mol. Its IUPAC name is [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium
PubChem CID4920719
Molecular FormulaC16H20N3O3S+
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium
SMILESCSCCC([NH3+])C(=O)NN=Cc1coc2ccc(C)cc2c1=O
InChIInChI=1S/C16H19N3O3S/c1-10-3-4-14-12(7-10)15(20)11(9-22-14)8-18-19-16(21)13(17)5-6-23-2/h3-4,7-9,13H,5-6,17H2,1-2H3,(H,19,21)/p+1
InChIKeyJGIBALQMPJKKFZ-UHFFFAOYSA-O
XLogP0.92
TPSA99.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]benzamide
CID 6011150
4-methyl-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiadiazole-5-carboxamide
CID 44724851
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
2-(4-fluorophenyl)-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-6-phenylpyridine-4-carboxamide
CID 44725052
N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 6899506
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
3-[(E)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]-6-methylchromen-4-one
CID 162625209
(NE)-4-methyl-N-[(6-methyl-4-oxochromen-3-yl)methylidene]benzenesulfonamide
CID 139223658
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
5-[(2Z)-2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6129832

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium (CID 4920719) is [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium is CSCCC([NH3+])C(=O)NN=Cc1coc2ccc(C)cc2c1=O.
What is the InChIKey of [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium?
The InChIKey is JGIBALQMPJKKFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O3S/c1-10-3-4-14-12(7-10)15(20)11(9-22-14)8-18-19-16(21)13(17)5-6-23-2/h3-4,7-9,13H,5-6,17H2,1-2H3,(H,19,21)/p+1.
What are the key properties of [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium?
[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium has a molecular weight of 334.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 4920719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).