3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one

C16H19NOS — CID 800191

IUPAC3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one
SMILESCC(C)c1ccc(NCCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H19NOS/c1-12(2)13-5-7-14(8-6-13)17-10-9-15(18)16-4-3-11-19-16/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyOBARIISCDAUKKL-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.56
Rot. Bonds6

About 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one

3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one (PubChem CID 800191) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one
PubChem CID800191
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one
SMILESCC(C)c1ccc(NCCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H19NOS/c1-12(2)13-5-7-14(8-6-13)17-10-9-15(18)16-4-3-11-19-16/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyOBARIISCDAUKKL-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one (CID 800191) is 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one is CC(C)c1ccc(NCCC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one?
The InChIKey is OBARIISCDAUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-12(2)13-5-7-14(8-6-13)17-10-9-15(18)16-4-3-11-19-16/h3-8,11-12,17H,9-10H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one?
3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one has a molecular weight of 273.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 800191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).