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

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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