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

Formula:C20H22N3ClFS Mutagenic:none Tumorigenic:none Reproductive Effective:none N-(3-chloro-4-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.

MolName	N-(3-chloro-4-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
MolecularFormula	C20H22N3ClFS
Smiles	Fc(ccc(NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S)c1)c1Cl
InChI	InChI=1S/C20H21ClFN3S/c21-18-15-17(8-9-19(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	UBNVYAJIDLREMW-UHFFFAOYSA-O
TotalMolweight	390.933
Molweight	390.933
MonoisotopicMass	390.120697
CLogP	2.6103
CLogS	-4.318
H Acceptors	3
H Donors	2
TotalSurfaceArea	315.4
Relative PSA	0.19214
PolarSurfaceArea	51.8
Druglikeness	0.13605
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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