Pth-Dl-Isoleucine

CAT: 0127-OR1025374-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1025374-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

5066-94-4

Synonyms

5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one

Purity

97%

Smiles

CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2

Chemical Information

5-(1-Methylpropyl)-3-phenyl-2-thioxo-4-imidazolidinone

CAS Number	5066-94-4
PubChem CID	3034584
IUPAC Name	5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one
Molecular Formula	C13H16N2OS
Molecular Weight	248.35
XLogP	3
Topological Polar Surface Area	64.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	313

SMILES

CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2

InChI

InChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)

InChIKey

NMRFWXLNHGJLIU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5066-94-4

CID: 3034584

Formula: C13H16N2OS

MW: 248.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.35
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	248.09833431
Monoisotopic Mass	248.09833431
Topological Polar Surface Area	64.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes