3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one

C15H17NOS — CID 116598796

IUPAC3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccsc1)c1ccc(N)cc1
InChIInChI=1S/C15H17NOS/c1-15(2,12-3-5-13(16)6-4-12)14(17)9-11-7-8-18-10-11/h3-8,10H,9,16H2,1-2H3
InChIKeyJIXGZNVAWQOGGQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.42
Rot. Bonds4

About 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one

3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one (PubChem CID 116598796) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one
PubChem CID116598796
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccsc1)c1ccc(N)cc1
InChIInChI=1S/C15H17NOS/c1-15(2,12-3-5-13(16)6-4-12)14(17)9-11-7-8-18-10-11/h3-8,10H,9,16H2,1-2H3
InChIKeyJIXGZNVAWQOGGQ-UHFFFAOYSA-N
XLogP3.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-3-Amino-5-Phenylthiophene
CID 2807849
(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5336533
(4-Aminophenyl)(2-thienyl)methanone
CID 459408
4-(Thiophen-3-yl)aniline
CID 4130336
(3-Aminophenyl)(thiophen-2-yl)methanone
CID 23009095
1-[5-(4-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 4962144
1-[5-(3-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 118988955
1-(3-Amino-5-(4-(1,1-dimethylethyl)phenyl)-2-thienyl)ethanone
CID 2735230
1-[5-(4-Aminophenyl)thiophen-2-yl]ethanone;hydrochloride
CID 134134702
1-[5-(3-Aminophenyl)thiophen-2-yl]ethanone;hydrochloride
CID 134143192
N-(4-ethylphenyl)-2-thiophen-2-ylacetamide
CID 670136
(2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 12332119

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one (CID 116598796) is 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one is CC(C)(C(=O)Cc1ccsc1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one?
The InChIKey is JIXGZNVAWQOGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-15(2,12-3-5-13(16)6-4-12)14(17)9-11-7-8-18-10-11/h3-8,10H,9,16H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one?
3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one has a molecular weight of 259.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-3-methyl-1-thiophen-3-ylbutan-2-one is sourced from PubChem (CID 116598796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).