4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide

Formula:C21H23N3OClS Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide is a drug-like molecule.

MolName	4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide
MolecularFormula	C21H23N3OClS
Smiles	O=C(c(cc1)ccc1Cl)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S
InChI	InChI=1S/C21H22ClN3OS/c22-19-10-8-18(9-11-19)20(26)23-21(27)25-15-13-24(14-16-25)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,23,26,27)/p+1
InChIK	QSBZYHAHRHCLBD-UHFFFAOYSA-O
TotalMolweight	400.953
Molweight	400.953
MonoisotopicMass	400.125034
CLogP	2.3013
CLogS	-3.949
H Acceptors	4
H Donors	2
TotalSurfaceArea	326.8
Relative PSA	0.22534
PolarSurfaceArea	68.87
Druglikeness	2.6504
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.7037
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

Click to Load Molecule:

1 - 4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide | 2 - 4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide

Request More Details | 4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments