2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole

C13H15NS2 — CID 134065966

IUPAC2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole
SMILESC=CCC(SC1=NCCS1)c1ccccc1
InChIInChI=1S/C13H15NS2/c1-2-6-12(11-7-4-3-5-8-11)16-13-14-9-10-15-13/h2-5,7-8,12H,1,6,9-10H2
InChIKeyGTDLIPXEJNUCAL-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.14
Rot. Bonds4

About 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole

2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole (PubChem CID 134065966) has the molecular formula C13H15NS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole
PubChem CID134065966
Molecular FormulaC13H15NS2
Molecular Weight249.40 g/mol
Exact Mass249.06
IUPAC Name2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole
SMILESC=CCC(SC1=NCCS1)c1ccccc1
InChIInChI=1S/C13H15NS2/c1-2-6-12(11-7-4-3-5-8-11)16-13-14-9-10-15-13/h2-5,7-8,12H,1,6,9-10H2
InChIKeyGTDLIPXEJNUCAL-UHFFFAOYSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole (CID 134065966) is 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole is C=CCC(SC1=NCCS1)c1ccccc1.
What is the InChIKey of 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is GTDLIPXEJNUCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS2/c1-2-6-12(11-7-4-3-5-8-11)16-13-14-9-10-15-13/h2-5,7-8,12H,1,6,9-10H2.
What are the key properties of 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole?
2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 249.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylbut-3-enylsulfanyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 134065966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).