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

Formula:C22H28N3S Mutagenic:none Tumorigenic:none Reproductive Effective:none N-(2-phenylethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.

MolName	N-(2-phenylethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
MolecularFormula	C22H28N3S
Smiles	S=C(NCCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChI	InChI=1S/C22H27N3S/c26-22(23-14-13-21-10-5-2-6-11-21)25-18-16-24(17-19-25)15-7-12-20-8-3-1-4-9-20/h1-12H,13-19H2,(H,23,26)/p+1
InChIK	MQHZEXQCGDCGES-UHFFFAOYSA-O
TotalMolweight	366.551
Molweight	366.551
MonoisotopicMass	366.200392
CLogP	2.043
CLogS	-3.196
H Acceptors	3
H Donors	2
TotalSurfaceArea	321.15
Relative PSA	0.1887
PolarSurfaceArea	51.8
Druglikeness	1.7863
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.73077
Fragments	1
Non HAtoms	26
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	6
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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