RU-TRAAK-2

CAT: 0607-BA6888-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6888-1Size:1 mg

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

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CAS Number

1210538-56-9

Form

A solid

Molecular Formula

C19H17N3OS

Molecular Weight

335.42

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

RU-Traak-2

CAS Number	1210538-56-9
PubChem CID	45876004
IUPAC Name	1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(3-phenylprop-2-ynyl)urea
Molecular Formula	C19H17N3OS
Molecular Weight	335.4
XLogP	3.4
Topological Polar Surface Area	73.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	491

SMILES

CN(CC1=NC2=CC=CC=C2S1)C(=O)NCC#CC3=CC=CC=C3

InChI

InChI=1S/C19H17N3OS/c1-22(14-18-21-16-11-5-6-12-17(16)24-18)19(23)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,13-14H2,1H3,(H,20,23)

InChIKey

YIQVUMDINCCARL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1210538-56-9

CID: 45876004

Formula: C19H17N3OS

MW: 335.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	335.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	335.10923335
Monoisotopic Mass	335.10923335
Topological Polar Surface Area	73.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	491
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