N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Formula:C21H24N3O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.

MolName	N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
MolecularFormula	C21H24N3O2S
Smiles	S=C(Nc(cc1)cc2c1OCO2)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChI	InChI=1S/C21H23N3O2S/c27-21(22-18-8-9-19-20(15-18)26-16-25-19)24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,22,27)/p+1
InChIK	SGYLOBLJHUBVMU-UHFFFAOYSA-O
TotalMolweight	382.507
Molweight	382.507
MonoisotopicMass	382.158922
CLogP	2.0149
CLogS	-3.979
H Acceptors	5
H Donors	2
TotalSurfaceArea	313.89
Relative PSA	0.25678
PolarSurfaceArea	70.26
Druglikeness	1.3645
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.66667
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	4
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

Click to Load Molecule:

1 - N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide | 2 - N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Request More Details | N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments