4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one

C16H20N2O2S — CID 86576646

IUPAC4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(ONCC3CC3)C(=O)CS2)cc1C
InChIInChI=1S/C16H20N2O2S/c1-10-3-6-13(7-11(10)2)18-16-15(14(19)9-21-16)20-17-8-12-4-5-12/h3,6-7,12,17-18H,4-5,8-9H2,1-2H3
InChIKeyZUTOYLNZKYJGID-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.13
Rot. Bonds6

About 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one

4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one (PubChem CID 86576646) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
PubChem CID86576646
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(ONCC3CC3)C(=O)CS2)cc1C
InChIInChI=1S/C16H20N2O2S/c1-10-3-6-13(7-11(10)2)18-16-15(14(19)9-21-16)20-17-8-12-4-5-12/h3,6-7,12,17-18H,4-5,8-9H2,1-2H3
InChIKeyZUTOYLNZKYJGID-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
5-(3,4-Dimethylanilino)-4-(propylaminooxy)thiophen-3-one
CID 86576608
4-(Butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576609
4-(Cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576645
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
4-[(Cyclopropylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576685
4-[(Cyclopropylmethylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576686
2-(3,4-Dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxamide
CID 176531107

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
The IUPAC name of 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one (CID 86576646) is 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one.
What is the SMILES notation for 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
The canonical SMILES for 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one is Cc1ccc(NC2=C(ONCC3CC3)C(=O)CS2)cc1C.
What is the InChIKey of 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
The InChIKey is ZUTOYLNZKYJGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-3-6-13(7-11(10)2)18-16-15(14(19)9-21-16)20-17-8-12-4-5-12/h3,6-7,12,17-18H,4-5,8-9H2,1-2H3.
What are the key properties of 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one has a molecular weight of 304.41 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 4-(cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one is sourced from PubChem (CID 86576646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).