N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide

C7H14N2OS2 — CID 19851244

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCSSCCN
InChIInChI=1S/C7H14N2OS2/c1-2-7(10)9-4-6-12-11-5-3-8/h2H,1,3-6,8H2,(H,9,10)
InChIKeyXHTRHOYTFJOJSJ-UHFFFAOYSA-N
MW206.34 g/mol
LogP0.63
Rot. Bonds7

About N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide

N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide (PubChem CID 19851244) has the molecular formula C7H14N2OS2 and a molecular weight of 206.34 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide
PubChem CID19851244
Molecular FormulaC7H14N2OS2
Molecular Weight206.34 g/mol
Exact Mass206.05
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCSSCCN
InChIInChI=1S/C7H14N2OS2/c1-2-7(10)9-4-6-12-11-5-3-8/h2H,1,3-6,8H2,(H,9,10)
InChIKeyXHTRHOYTFJOJSJ-UHFFFAOYSA-N
XLogP0.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide (CID 19851244) is N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide is C=CC(=O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide?
The InChIKey is XHTRHOYTFJOJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS2/c1-2-7(10)9-4-6-12-11-5-3-8/h2H,1,3-6,8H2,(H,9,10).
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide has a molecular weight of 206.34 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 19851244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).