1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

Formula:C16H16N3O3BrS2 Mutagenic:high Tumorigenic:high Reproductive Effective:high 1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is a drug-like molecule.

MolName	1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
MolecularFormula	C16H16N3O3BrS2
Smiles	O=S(CC1)(C[C@H]1NC(N/N=C\c1ccc(-c(cc2)ccc2Br)o1)=S)=O
InChI	InChI=1S/C16H16BrN3O3S2/c17-12-3-1-11(2-4-12)15-6-5-14(23-15)9-18-20-16(24)19-13-7-8-25(21,22)10-13/h1-6,9,13H,7-8,10H2,(H2,19,20,24)/t13-/m0/s1
InChIK	VGBNADUKTRTIFD-ZDUSSCGKSA-N
TotalMolweight	442.357
Molweight	442.357
MonoisotopicMass	440.981643
CLogP	2.9113
CLogS	-5.652
H Acceptors	6
H Donors	2
TotalSurfaceArea	290.59
Relative PSA	0.36175
PolarSurfaceArea	124.17
Druglikeness	0.40559
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.68
Fragments	1
Non HAtoms	25
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
Symmetricatoms	3
StereoCon	this enantiomer

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1 - 1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea | 2 - 1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

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