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C15H12N4O4S2 | Cheminformatics

(E)-3-(3-nitrophenyl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide

Molecular Formula : C15H12N4O4S2 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |

MolName : (E)-3-(3-nitrophenyl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide

MolecularFormula : C15H12N4O4S2

Smiles : [O-][N+](c1cccc(/C=C/C(NC(NNC(c2cccs2)=O)=S)=O)c1)=O

InChI : InChI=1S/C15H12N4O4S2/c20-13(7-6-10-3-1-4-11(9-10)19(22)23)16-15(24)18-17-14(21)12-5-2-8-25-12/h1-9H,(H,17,21)(H2,16,18,20,24)

InChIK : LLOZYOSVLHQWPO-UHFFFAOYSA-N

TotalMolweight : 376.416

Molweight : 376.416

MonoisotopicMass : 376.029996

CLogP : 1.0742

CLogS : -4.695

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 281.72

Relative PSA : 0.49425

PolarSurfaceArea : 176.38

Druglikeness : -1.8603

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; thio-amide/urea

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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