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Quetiapine Impurity 46

CAT: 1299-RM-Q201646-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-Q201646-01Size:10 mg
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CAS Number
2206135-50-2
Synonyms
N- (2- (phenylthio) phenyl) dibenzo[b, f][1,4]thiazepin-11-amine
Molecular Formula
C25H18N2S2
Molecular Weight
410.55
Target Alternative Name
Quetiapine
Product Name Synonym
N- (2- (phenylthio) phenyl) dibenzo[b, f][1,4]thiazepin-11-amine

Chemical Information

N-(2-(Phenylthio)phenyl)dibenzo[b,f][1,4]thiazepin-11-amine
CAS Number2206135-50-2
PubChem CID168009456
IUPAC NameN-(2-phenylsulfanylphenyl)-5H-benzo[b][1,4]benzothiazepin-6-imine
Molecular FormulaC25H18N2S2
Molecular Weight410.6
XLogP6.8
Topological Polar Surface Area75
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity559
SMILES
C1=CC=C(C=C1)SC2=CC=CC=C2N=C3C4=CC=CC=C4SC5=CC=CC=C5N3
InChI
InChI=1S/C25H18N2S2/c1-2-10-18(11-3-1)28-23-16-8-5-13-20(23)26-25-19-12-4-7-15-22(19)29-24-17-9-6-14-21(24)27-25/h1-17H,(H,26,27)
InChIKey
JIRNZWSAPSJMFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(Phenylthio)phenyl)dibenzo[b,f][1,4]thiazepin-11-amine
CAS: 2206135-50-2
CID: 168009456
Formula: C25H18N2S2
MW: 410.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.6
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass410.09114093
Monoisotopic Mass410.09114093
Topological Polar Surface Area75 Ų
Heavy Atom Count29
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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