3-Methylfentanyl isothiocyanate
N-[(3S,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
Molecular Identity
3-Methylfentanyl isothiocyanate
N-[(3S,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
PubChem CID: 127921
2D Structure
Properties
C24H29N3OS
Molecular Formula
407.60
Molecular Weight
g/mol
407.2031
Exact Mass
Da
5.9
XLogP
Above Lipinski threshold
68
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
562
Complexity
SMILES
Canonical SMILES
SMILES: CCC(=O)N(C1CCN(CC1C)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3Isomeric SMILES
SMILES: CCC(=O)N([C@@H]1CCN(C[C@@H]1C)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3Synonyms(12)
3-Methylfentanyl isothiocyanateMe-Fit(+)-trans-Superfit101472-20-2Super-FIT3-MethylfentanylisothiocyanateDTXSID90906209SUPERFITRefChem:94895DTXCID001335307N-{(3S,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl}-N-phenylpropanamidePropanamide, N-(1-(2-(4-isothiocyanoatophenyl)ethyl)-3-methyl-4-piperidinyl)-N-phenyl-, (3S-cis)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 3-Methylfentanyl isothiocyanate
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