1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(3,5-dichlorophenyl)thiourea

Formula:C17H11N5O3Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(3,5-dichlorophenyl)thiourea is a drug-like molecule.

MolName	1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(3,5-dichlorophenyl)thiourea
MolecularFormula	C17H11N5O3Cl2S
Smiles	N#C/C(/C(NNC(Nc1cc(Cl)cc(Cl)c1)=S)=O)=C\c1cc([N+]([O-])=O)ccc1
InChI	InChI=1S/C17H11Cl2N5O3S/c18-12-6-13(19)8-14(7-12)21-17(28)23-22-16(25)11(9-20)4-10-2-1-3-15(5-10)24(26)27/h1-8H,(H,22,25)(H2,21,23,28)
InChIK	TZWRWBDCFWFRAR-UHFFFAOYSA-N
TotalMolweight	436.278
Molweight	436.278
MonoisotopicMass	434.995964
CLogP	2.4798
CLogS	-6.484
H Acceptors	8
H Donors	3
TotalSurfaceArea	318.79
Relative PSA	0.37454
PolarSurfaceArea	154.86
Druglikeness	-6.1482
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; thio-amide/urea
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	3
AcidicOxygens	1
StereoCon

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