1-cyclohexyl-3-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

Formula:C25H27N5O2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 1-cyclohexyl-3-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.

MolName	1-cyclohexyl-3-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
MolecularFormula	C25H27N5O2S
Smiles	S=C(NC1CCCCC1)N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2
InChI	InChI=1S/C25H27N5O2S/c33-25(27-20-7-3-1-4-8-20)28-26-16-19-17-30(21-9-5-2-6-10-21)29-24(19)18-11-12-22-23(15-18)32-14-13-31-22/h2,5-6,9-12,15-17,20H,1,3-4,7-8,13-14H2,(H2,27,28,33)
InChIK	LGELJHNNFLIPGW-UHFFFAOYSA-N
TotalMolweight	461.588
Molweight	461.588
MonoisotopicMass	461.188545
CLogP	4.337
CLogS	-6.083
H Acceptors	7
H Donors	2
TotalSurfaceArea	362.95
Relative PSA	0.27626
PolarSurfaceArea	104.79
Druglikeness	-8.2017
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.51515
Fragments	1
Non HAtoms	33
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	11
Symmetricatoms	4
Aromatic Nitrogens	2
StereoCon

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