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C24H26N3S | Cheminformatics

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

Molecular Formula : C24H26N3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

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

MolecularFormula : C24H26N3S

Smiles : S=C(Nc1cccc2ccccc12)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C24H25N3S/c28-24(25-23-14-6-12-21-11-4-5-13-22(21)23)27-18-16-26(17-19-27)15-7-10-20-8-2-1-3-9-20/h1-14H,15-19H2,(H,25,28)/p+1

InChIK : IEUCTEODZBJMPN-UHFFFAOYSA-O

TotalMolweight : 388.557

Molweight : 388.557

MonoisotopicMass : 388.184742

CLogP : 3.0979

CLogS : -4.874

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 328.23

Relative PSA : 0.18463

PolarSurfaceArea : 51.8

Druglikeness : 1.4027

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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