Febuxostat Impurity B

CAT: 1299-RM-F022402-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022402-01Size:10 mg

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CAS Number

1330632-46-6

Synonyms

4-isobutoxybenzene-1,3-bis (carbothioamide)

Molecular Formula

C12H16N2OS2

Molecular Weight

268.4

Target Alternative Name

Febuxostat

Product Name Synonym

4-isobutoxybenzene-1,3-bis (carbothioamide)

Chemical Information

4-(2-Methylpropoxy)-1,3-benzenedicarbothioamide

CAS Number	1330632-46-6
PubChem CID	88916960
IUPAC Name	4-(2-methylpropoxy)benzene-1,3-dicarbothioamide
Molecular Formula	C12H16N2OS2
Molecular Weight	268.4
XLogP	2.2
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	17
Formal Charge	0
Complexity	294

SMILES

CC(C)COC1=C(C=C(C=C1)C(=S)N)C(=S)N

InChI

InChI=1S/C12H16N2OS2/c1-7(2)6-15-10-4-3-8(11(13)16)5-9(10)12(14)17/h3-5,7H,6H2,1-2H3,(H2,13,16)(H2,14,17)

InChIKey

LPSLBTBUAGKOJQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1330632-46-6

CID: 88916960

Formula: C12H16N2OS2

MW: 268.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.4
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	268.07040549
Monoisotopic Mass	268.07040549
Topological Polar Surface Area	125 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	294
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes