3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide

C9H19N3O2S — CID 54316034

IUPAC3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)NCCSCCC(=O)NCCN
InChIInChI=1S/C9H19N3O2S/c1-8(13)11-5-7-15-6-2-9(14)12-4-3-10/h2-7,10H2,1H3,(H,11,13)(H,12,14)
InChIKeySOFWQLHPKLAMIV-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.68
Rot. Bonds8

About 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide

3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide (PubChem CID 54316034) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide
PubChem CID54316034
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)NCCSCCC(=O)NCCN
InChIInChI=1S/C9H19N3O2S/c1-8(13)11-5-7-15-6-2-9(14)12-4-3-10/h2-7,10H2,1H3,(H,11,13)(H,12,14)
InChIKeySOFWQLHPKLAMIV-UHFFFAOYSA-N
XLogP-0.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide 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 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
The IUPAC name of 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide (CID 54316034) is 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide.
What is the SMILES notation for 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
The canonical SMILES for 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide is CC(=O)NCCSCCC(=O)NCCN.
What is the InChIKey of 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
The InChIKey is SOFWQLHPKLAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-8(13)11-5-7-15-6-2-9(14)12-4-3-10/h2-7,10H2,1H3,(H,11,13)(H,12,14).
What are the key properties of 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide has a molecular weight of 233.34 g/mol, XLogP of -0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide is sourced from PubChem (CID 54316034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).