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[3-(piperidine-1-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate

Formula:C22H20N2O2S Mutagenic:none Tumorigenic:none Reproductive Effective:low [3-(piperidine-1-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate is a drug-like molecule.
MolName[3-(piperidine-1-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate
MolecularFormulaC22H20N2O2S
SmilesN#C/C(/C(Oc1cccc(C(N2CCCCC2)=S)c1)=O)=C\c1ccccc1
InChIInChI=1S/C22H20N2O2S/c23-16-19(14-17-8-3-1-4-9-17)22(25)26-20-11-7-10-18(15-20)21(27)24-12-5-2-6-13-24/h1,3-4,7-11,14-15H,2,5-6,12-13H2
InChIKHGOROBLVDOASDI-UHFFFAOYSA-N
TotalMolweight376.479
Molweight376.479
MonoisotopicMass376.124548
CLogP4.8075
CLogS-4.257
H Acceptors4
TotalSurfaceArea305.5
Relative PSA0.22308
PolarSurfaceArea85.42
Druglikeness-3.2856
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritanthigh
Nasty Functionstwice activated DB; thio-amide/urea
Shape Index0.59259
Fragments1
Non HAtoms27
NonCHAtoms5
Electronegative Atoms5
Rotatable Bond5
Rings Closures3
Small Rings3
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms7
Symmetricatoms4
StereoCon

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