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C21H25N3ClS | Cheminformatics

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

Molecular Formula : C21H25N3ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C21H25N3ClS

Smiles : S=C(NCc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C21H24ClN3S/c22-20-10-8-19(9-11-20)17-23-21(26)25-15-13-24(14-16-25)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2,(H,23,26)/p+1

InChIK : XLNJMHRTNYTNBI-UHFFFAOYSA-O

TotalMolweight : 386.97

Molweight : 386.97

MonoisotopicMass : 386.145769

CLogP : 2.2189

CLogS : -3.82

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 322.81

Relative PSA : 0.18773

PolarSurfaceArea : 51.8

Druglikeness : 1.6023

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.73077

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

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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