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C21H23N3F3S | Cheminformatics

4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide

Molecular Formula : C21H23N3F3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide

MolecularFormula : C21H23N3F3S

Smiles : FC(c1cccc(NC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=S)c1)(F)F

InChI : InChI=1S/C21H22F3N3S/c22-21(23,24)18-9-4-10-19(16-18)25-20(28)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,25,28)/p+1

InChIK : AWVDENVPPJPINI-UHFFFAOYSA-O

TotalMolweight : 406.495

Molweight : 406.495

MonoisotopicMass : 406.156476

CLogP : 2.7518

CLogS : -4.046

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 323.09

Relative PSA : 0.18756

PolarSurfaceArea : 51.8

Druglikeness : -5.7873

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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