(E)-3-(2,4-dichlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide

Formula:C22H17N3OCl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(2,4-dichlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide is not a drug-like molecule.

MolName	(E)-3-(2,4-dichlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
MolecularFormula	C22H17N3OCl2S
Smiles	O=C(/C=C/c(ccc(Cl)c1)c1Cl)NC(Nc1ccc(Cc2ccncc2)cc1)=S
InChI	InChI=1S/C22H17Cl2N3OS/c23-18-5-3-17(20(24)14-18)4-8-21(28)27-22(29)26-19-6-1-15(2-7-19)13-16-9-11-25-12-10-16/h1-12,14H,13H2,(H2,26,27,28,29)
InChIK	AGPDTWZOYBXJSW-UHFFFAOYSA-N
TotalMolweight	442.369
Molweight	442.369
MonoisotopicMass	441.046936
CLogP	5.3457
CLogS	-6.431
H Acceptors	4
H Donors	2
TotalSurfaceArea	336.02
Relative PSA	0.22299
PolarSurfaceArea	86.11
Druglikeness	-0.5235
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.68966
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	2
Symmetricatoms	4
Amides	1
Aromatic Nitrogens	1
StereoCon

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