1-[(E)-(2-bromo-1-phenylethylidene)amino]-1-(2-hydroxyethyl)-3-[4-(trifluoromethoxy)phenyl]thiourea

Formula:C18H17N3O2BrF3S Mutagenic:high Tumorigenic:high Reproductive Effective:high 1-[(E)-(2-bromo-1-phenylethylidene)amino]-1-(2-hydroxyethyl)-3-[4-(trifluoromethoxy)phenyl]thiourea is a drug-like molecule.

MolName	1-[(E)-(2-bromo-1-phenylethylidene)amino]-1-(2-hydroxyethyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
MolecularFormula	C18H17N3O2BrF3S
Smiles	OCCN(C(Nc(cc1)ccc1OC(F)(F)F)=S)/N=C(/CBr)\c1ccccc1
InChI	InChI=1S/C18H17BrF3N3O2S/c19-12-16(13-4-2-1-3-5-13)24-25(10-11-26)17(28)23-14-6-8-15(9-7-14)27-18(20,21)22/h1-9,26H,10-12H2,(H,23,28)
InChIK	PRSSGUCBTCSQJP-UHFFFAOYSA-N
TotalMolweight	476.316
Molweight	476.316
MonoisotopicMass	475.017692
CLogP	4.506
CLogS	-5.535
H Acceptors	5
H Donors	2
TotalSurfaceArea	316.18
Relative PSA	0.24549
PolarSurfaceArea	89.18
Druglikeness	-10.954
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	prim. alkyl-bromide/iodide; thio-amide/urea
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	6
StereoCon

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1 - 1-[(E)-(2-bromo-1-phenylethylidene)amino]-1-(2-hydroxyethyl)-3-[4-(trifluoromethoxy)phenyl]thiourea | 2 - 1-[(E)-(2-bromo-1-phenylethylidene)amino]-1-(2-hydroxyethyl)-3-[4-(trifluoromethoxy)phenyl]thiourea

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