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C20H22N3Cl2S | Cheminformatics
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N-(3,4-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Molecular Formula : C20H22N3Cl2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-(3,4-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.

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

MolecularFormula : C20H22N3Cl2S

Smiles : S=C(Nc(cc1)cc(Cl)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H21Cl2N3S/c21-18-9-8-17(15-19(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 : ZYYDWTRSGZKWBS-UHFFFAOYSA-O

TotalMolweight : 407.388

Molweight : 407.388

MonoisotopicMass : 406.091146

CLogP : 3.1155

CLogS : -4.74

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 324.47

Relative PSA : 0.18677

PolarSurfaceArea : 51.8

Druglikeness : 1.476

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