2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide

C9H14N2O2S2 — CID 23525815

IUPAC2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCSSCNC(=O)C(=C)C
InChIInChI=1S/C9H14N2O2S2/c1-4-8(12)10-5-14-15-6-11-9(13)7(2)3/h4H,1-2,5-6H2,3H3,(H,10,12)(H,11,13)
InChIKeyMLJRQCNJPHXLCM-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.28
Rot. Bonds7

About 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide

2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide (PubChem CID 23525815) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide
PubChem CID23525815
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCSSCNC(=O)C(=C)C
InChIInChI=1S/C9H14N2O2S2/c1-4-8(12)10-5-14-15-6-11-9(13)7(2)3/h4H,1-2,5-6H2,3H3,(H,10,12)(H,11,13)
InChIKeyMLJRQCNJPHXLCM-UHFFFAOYSA-N
XLogP1.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.28
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide (CID 23525815) is 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide is C=CC(=O)NCSSCNC(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide?
The InChIKey is MLJRQCNJPHXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-4-8(12)10-5-14-15-6-11-9(13)7(2)3/h4H,1-2,5-6H2,3H3,(H,10,12)(H,11,13).
What are the key properties of 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide?
2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide has a molecular weight of 246.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(prop-2-enoylamino)methyldisulfanyl]methyl]prop-2-enamide is sourced from PubChem (CID 23525815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).