1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

Formula:C15H18N4O3S Mutagenic:high Tumorigenic:none Reproductive Effective:high 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is a drug-like molecule.

MolName	1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
MolecularFormula	C15H18N4O3S
Smiles	[O-][N+](c1c(/C=C/C=N\NC(NC[C@H]2OCCC2)=S)cccc1)=O
InChI	InChI=1S/C15H18N4O3S/c20-19(21)14-8-2-1-5-12(14)6-3-9-17-18-15(23)16-11-13-7-4-10-22-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,18,23)/t13-/m0/s1
InChIK	NAAPXWDTZKJNLA-ZDUSSCGKSA-N
TotalMolweight	334.399
Molweight	334.399
MonoisotopicMass	334.109961
CLogP	1.28
CLogS	-4.251
H Acceptors	7
H Donors	2
TotalSurfaceArea	267.86
Relative PSA	0.38397
PolarSurfaceArea	123.56
Druglikeness	-3.492
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.65217
Fragments	1
Non HAtoms	23
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
AcidicOxygens	1
StereoCon	this enantiomer

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1 - 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea | 2 - 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

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