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

Formula:C20H23N3ClS Mutagenic:none Tumorigenic:none Reproductive Effective:low N-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.

MolName	N-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
MolecularFormula	C20H23N3ClS
Smiles	S=C(Nc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChI	InChI=1S/C20H22ClN3S/c21-18-8-10-19(11-9-18)22-20(25)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,25)/p+1
InChIK	SMIGPYKOQPUVGK-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	low
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.72
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	6
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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