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SR-4995

CAT: 0926-RKB50995-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-RKB50995-01Size:25 mg
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CAS Number
891509-95-8
Smiles
CN1C (C (C=CC=C2) =C2SC3=C1C=C (NC (NCCCC) =O) C=C3) =O
Molecular Formula
C19H21N3O2S
Molecular Weight
355.45 g/mol
Controlled
No

Chemical Information

1-Butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea

1-butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea is a dibenzothiazepine.

CAS Number891509-95-8
PubChem CID16016685
IUPAC Name1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
Molecular FormulaC19H21N3O2S
Molecular Weight355.5
XLogP3.3
Topological Polar Surface Area86.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity487
SMILES
CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C
InChI
InChI=1S/C19H21N3O2S/c1-3-4-11-20-19(24)21-13-9-10-17-15(12-13)22(2)18(23)14-7-5-6-8-16(14)25-17/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,24)
InChIKey
UGYXUEPBYOKNOL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea
CAS: 891509-95-8
CID: 16016685
Formula: C19H21N3O2S
MW: 355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass355.13544809
Monoisotopic Mass355.13544809
Topological Polar Surface Area86.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity487
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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