N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide

C11H22N2O2S2 — CID 20768538

IUPACN-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide
SMILESCCSCCC(=O)NCCNC(=O)CCSC
InChIInChI=1S/C11H22N2O2S2/c1-3-17-9-5-11(15)13-7-6-12-10(14)4-8-16-2/h3-9H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyHKJRWDCTGVSRAE-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.12
Rot. Bonds10

About N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide

N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide (PubChem CID 20768538) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide
PubChem CID20768538
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC NameN-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide
SMILESCCSCCC(=O)NCCNC(=O)CCSC
InChIInChI=1S/C11H22N2O2S2/c1-3-17-9-5-11(15)13-7-6-12-10(14)4-8-16-2/h3-9H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyHKJRWDCTGVSRAE-UHFFFAOYSA-N
XLogP1.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide (CID 20768538) is N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide is CCSCCC(=O)NCCNC(=O)CCSC.
What is the InChIKey of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide?
The InChIKey is HKJRWDCTGVSRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-3-17-9-5-11(15)13-7-6-12-10(14)4-8-16-2/h3-9H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide?
N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide has a molecular weight of 278.44 g/mol, XLogP of 1.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 20768538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).