S-(2-aminoethyl) 2-amino-3-phenylpropanethioate

C11H16N2OS — CID 577523

IUPACS-(2-aminoethyl) 2-amino-3-phenylpropanethioate
SMILESNCCSC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C11H16N2OS/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12-13H2
InChIKeyZFKPKRLPINGGCK-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.77
Rot. Bonds5

About S-(2-aminoethyl) 2-amino-3-phenylpropanethioate

S-(2-aminoethyl) 2-amino-3-phenylpropanethioate (PubChem CID 577523) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is S-(2-aminoethyl) 2-amino-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(2-aminoethyl) 2-amino-3-phenylpropanethioate
PubChem CID577523
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC NameS-(2-aminoethyl) 2-amino-3-phenylpropanethioate
SMILESNCCSC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C11H16N2OS/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12-13H2
InChIKeyZFKPKRLPINGGCK-UHFFFAOYSA-N
XLogP0.77
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2-aminoethyl) 2-amino-3-phenylpropanethioate 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 S-(2-aminoethyl) 2-amino-3-phenylpropanethioate?
The IUPAC name of S-(2-aminoethyl) 2-amino-3-phenylpropanethioate (CID 577523) is S-(2-aminoethyl) 2-amino-3-phenylpropanethioate.
What is the SMILES notation for S-(2-aminoethyl) 2-amino-3-phenylpropanethioate?
The canonical SMILES for S-(2-aminoethyl) 2-amino-3-phenylpropanethioate is NCCSC(=O)C(N)Cc1ccccc1.
What is the InChIKey of S-(2-aminoethyl) 2-amino-3-phenylpropanethioate?
The InChIKey is ZFKPKRLPINGGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12-13H2.
What are the key properties of S-(2-aminoethyl) 2-amino-3-phenylpropanethioate?
S-(2-aminoethyl) 2-amino-3-phenylpropanethioate has a molecular weight of 224.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) 2-amino-3-phenylpropanethioate is sourced from PubChem (CID 577523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).