N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide

C12H20N2O2S2 — CID 59908356

IUPACN-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCSSCCCNC(=O)C=C
InChIInChI=1S/C12H20N2O2S2/c1-3-11(15)13-7-5-9-17-18-10-6-8-14-12(16)4-2/h3-4H,1-2,5-10H2,(H,13,15)(H,14,16)
InChIKeyRCPTXOWBOQNJEW-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.75
Rot. Bonds11

About N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide

N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide (PubChem CID 59908356) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide
PubChem CID59908356
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC NameN-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCSSCCCNC(=O)C=C
InChIInChI=1S/C12H20N2O2S2/c1-3-11(15)13-7-5-9-17-18-10-6-8-14-12(16)4-2/h3-4H,1-2,5-10H2,(H,13,15)(H,14,16)
InChIKeyRCPTXOWBOQNJEW-UHFFFAOYSA-N
XLogP1.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.75
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-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide (CID 59908356) is N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide is C=CC(=O)NCCCSSCCCNC(=O)C=C.
What is the InChIKey of N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide?
The InChIKey is RCPTXOWBOQNJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-3-11(15)13-7-5-9-17-18-10-6-8-14-12(16)4-2/h3-4H,1-2,5-10H2,(H,13,15)(H,14,16).
What are the key properties of N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide?
N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide has a molecular weight of 288.44 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(prop-2-enoylamino)propyldisulfanyl]propyl]prop-2-enamide is sourced from PubChem (CID 59908356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).