1-benzyl-3-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiourea

Formula:C16H14N3O2ClS Mutagenic:high Tumorigenic:none Reproductive Effective:high 1-benzyl-3-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiourea is a drug-like molecule.

MolName	1-benzyl-3-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
MolecularFormula	C16H14N3O2ClS
Smiles	S=C(NCc1ccccc1)N/N=C\c(cc1OCOc1c1)c1Cl
InChI	InChI=1S/C16H14ClN3O2S/c17-13-7-15-14(21-10-22-15)6-12(13)9-19-20-16(23)18-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H2,18,20,23)
InChIK	KQLNQHZWQXEHOY-UHFFFAOYSA-N
TotalMolweight	347.825
Molweight	347.825
MonoisotopicMass	347.049524
CLogP	4.019
CLogS	-5.584
H Acceptors	5
H Donors	2
TotalSurfaceArea	262.85
Relative PSA	0.3136
PolarSurfaceArea	86.97
Druglikeness	2.4968
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.65217
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
StereoCon

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