N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide

C8H12N2O2S2 — CID 163682413

IUPACN-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCSSNC(=O)C=C
InChIInChI=1S/C8H12N2O2S2/c1-3-7(11)9-5-6-13-14-10-8(12)4-2/h3-4H,1-2,5-6H2,(H,9,11)(H,10,12)
InChIKeyJLYBYUQDNHCUEN-UHFFFAOYSA-N
MW232.33 g/mol
LogP0.89
Rot. Bonds7

About N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide

N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide (PubChem CID 163682413) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide
PubChem CID163682413
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC NameN-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCSSNC(=O)C=C
InChIInChI=1S/C8H12N2O2S2/c1-3-7(11)9-5-6-13-14-10-8(12)4-2/h3-4H,1-2,5-6H2,(H,9,11)(H,10,12)
InChIKeyJLYBYUQDNHCUEN-UHFFFAOYSA-N
XLogP0.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.89
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(acryloyl)cystamine
CID 100602
Aglaidithioduline
CID 10266141
3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide
CID 162939171
Acrylylcystamine
CID 19851244
Bis-acrylylcystamine
CID 22027291
N-acrylcysteamine
CID 22556263
prop-2-enamide;N-[2-[2-(prop-2-enoylamino)ethyldisulfanyl]ethyl]prop-2-enamide
CID 135373096
N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide
CID 18336611
(Z)-N-ethyl-3-sulfanylprop-2-enamide
CID 18632875
N-[1-(disulfanyl)ethyl]prop-2-enamide
CID 18671122
(E)-N-ethyl-N'-(2-sulfanylethyl)but-2-enediamide
CID 19607272
(E)-N-methyl-N'-(2-sulfanylethyl)but-2-enediamide
CID 19607278

Frequently Asked Questions

What is the IUPAC name of N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide (CID 163682413) is N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide is C=CC(=O)NCCSSNC(=O)C=C.
What is the InChIKey of N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide?
The InChIKey is JLYBYUQDNHCUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-3-7(11)9-5-6-13-14-10-8(12)4-2/h3-4H,1-2,5-6H2,(H,9,11)(H,10,12).
What are the key properties of N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide?
N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide has a molecular weight of 232.33 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 163682413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).