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C20H22N3ClFS | Cheminformatics

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

Molecular Formula : C20H22N3ClFS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C20H22N3ClFS

Smiles : Fc(ccc(NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S)c1)c1Cl

InChI : InChI=1S/C20H21ClFN3S/c21-18-15-17(8-9-19(18)22)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1

InChIK : UBNVYAJIDLREMW-UHFFFAOYSA-O

TotalMolweight : 390.933

Molweight : 390.933

MonoisotopicMass : 390.120697

CLogP : 2.6103

CLogS : -4.318

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 315.4

Relative PSA : 0.19214

PolarSurfaceArea : 51.8

Druglikeness : 0.13605

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.69231

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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