1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-naphthalen-2-ylthiourea

Formula:C21H15N5O3S Mutagenic:low Tumorigenic:high Reproductive Effective:high 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-naphthalen-2-ylthiourea is a drug-like molecule.

MolName	1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-naphthalen-2-ylthiourea
MolecularFormula	C21H15N5O3S
Smiles	N#C/C(/C(NNC(Nc1cc2ccccc2cc1)=S)=O)=C\c1cc([N+]([O-])=O)ccc1
InChI	InChI=1S/C21H15N5O3S/c22-13-17(10-14-4-3-7-19(11-14)26(28)29)20(27)24-25-21(30)23-18-9-8-15-5-1-2-6-16(15)12-18/h1-12H,(H,24,27)(H2,23,25,30)
InChIK	OTZWNSIBWCJDTR-UHFFFAOYSA-N
TotalMolweight	417.448
Molweight	417.448
MonoisotopicMass	417.08956
CLogP	2.4622
CLogS	-6.618
H Acceptors	8
H Donors	3
TotalSurfaceArea	322.55
Relative PSA	0.37018
PolarSurfaceArea	154.86
Druglikeness	-6.2165
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; thio-amide/urea
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	2
AcidicOxygens	1
StereoCon

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1 - 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-naphthalen-2-ylthiourea | 2 - 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-naphthalen-2-ylthiourea

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