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C19H22N3O2S | Cheminformatics

N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide

Molecular Formula : C19H22N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide

MolecularFormula : C19H22N3O2S

Smiles : O=C(c1ccco1)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S

InChI : InChI=1S/C19H21N3O2S/c23-18(17-9-5-15-24-17)20-19(25)22-13-11-21(12-14-22)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,20,23,25)/p+1

InChIK : FIEBDHZWEQUBQU-UHFFFAOYSA-O

TotalMolweight : 356.469

Molweight : 356.469

MonoisotopicMass : 356.143272

CLogP : 0.884

CLogS : -2.895

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 301.07

Relative PSA : 0.29146

PolarSurfaceArea : 82.01

Druglikeness : 3.0321

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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