1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

Formula:C12H14N4O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:high 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.

MolName	1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
MolecularFormula	C12H14N4O4S2
Smiles	[O-][N+](c1cccc(/C=N\NC(N[C@H](CC2)CS2(=O)=O)=S)c1)=O
InChI	InChI=1S/C12H14N4O4S2/c17-16(18)11-3-1-2-9(6-11)7-13-15-12(21)14-10-4-5-22(19,20)8-10/h1-3,6-7,10H,4-5,8H2,(H2,14,15,21)/t10-/m0/s1
InChIK	JFBTYDXZKSCGJC-JTQLQIEISA-N
TotalMolweight	342.399
Molweight	342.399
MonoisotopicMass	342.045646
CLogP	0.3256
CLogS	-3.818
H Acceptors	8
H Donors	2
TotalSurfaceArea	246.18
Relative PSA	0.49326
PolarSurfaceArea	156.85
Druglikeness	-5.3738
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	7
Symmetricatoms	1
AcidicOxygens	1
StereoCon	this enantiomer

Click to Load Molecule:

1 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea | 2 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

Request More Details | 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments