3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one

C15H15NOS2 — CID 2823843

IUPAC3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one
SMILESCSC(=CC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C15H15NOS2/c1-18-15(10-13(17)14-8-5-9-19-14)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2,1H3
InChIKeyUQEBTTYOEXSBMI-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.92
Rot. Bonds6

About 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one

3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2823843) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2823843
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one
SMILESCSC(=CC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C15H15NOS2/c1-18-15(10-13(17)14-8-5-9-19-14)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2,1H3
InChIKeyUQEBTTYOEXSBMI-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one (CID 2823843) is 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one is CSC(=CC(=O)c1cccs1)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UQEBTTYOEXSBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-18-15(10-13(17)14-8-5-9-19-14)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2,1H3.
What are the key properties of 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one?
3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 289.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2823843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).