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C20H23N3ClS | Cheminformatics

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

Molecular Formula : C20H23N3ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C20H23N3ClS

Smiles : S=C(Nc1cccc(Cl)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H22ClN3S/c21-18-9-4-10-19(16-18)22-20(25)24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,22,25)/p+1

InChIK : PCBBLMQMZCVCKE-UHFFFAOYSA-O

TotalMolweight : 372.943

Molweight : 372.943

MonoisotopicMass : 372.130119

CLogP : 2.5095

CLogS : -4.004

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 309.05

Relative PSA : 0.19608

PolarSurfaceArea : 51.8

Druglikeness : 1.476

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

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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