5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one

C15H20N2O2S — CID 86576608

IUPAC5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one
SMILESCCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C15H20N2O2S/c1-4-7-16-19-14-13(18)9-20-15(14)17-12-6-5-10(2)11(3)8-12/h5-6,8,16-17H,4,7,9H2,1-3H3
InChIKeyVHDACSVBOGTNCP-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.13
Rot. Bonds6

About 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one

5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one (PubChem CID 86576608) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one.

Molecular Properties

Compound Name5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one
PubChem CID86576608
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one
SMILESCCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C15H20N2O2S/c1-4-7-16-19-14-13(18)9-20-15(14)17-12-6-5-10(2)11(3)8-12/h5-6,8,16-17H,4,7,9H2,1-3H3
InChIKeyVHDACSVBOGTNCP-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dimethylanilino)thiophen-3-one
CID 72711038
4-Aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576606
5-(3,4-Dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
CID 86576607
4-(Butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576609
4-(Cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576645
4-(Cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576646
4-(Ethylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576647
5-(2-Naphthylamino)-4-(propylaminooxymethyl)thiophen-3-one
CID 86576648
4-(Butylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576649
5-(2,3-dihydro-1H-inden-5-ylamino)-4-methylthiophen-3-one
CID 145580531
5-(2,3-dihydro-1H-inden-5-ylamino)-4-methylthiophen-3-one;molecular hydrogen
CID 145580534
2-(3,4-Dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxamide
CID 176531107

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one?
The IUPAC name of 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one (CID 86576608) is 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one.
What is the SMILES notation for 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one?
The canonical SMILES for 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one is CCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O.
What is the InChIKey of 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one?
The InChIKey is VHDACSVBOGTNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-7-16-19-14-13(18)9-20-15(14)17-12-6-5-10(2)11(3)8-12/h5-6,8,16-17H,4,7,9H2,1-3H3.
What are the key properties of 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one?
5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one has a molecular weight of 292.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylanilino)-4-(propylaminooxy)thiophen-3-one is sourced from PubChem (CID 86576608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).