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ROCK-IN- (R) 14f

CAT: 0013-GTR19208459-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208459-01Size:25 mg
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Description
ROCK-IN- (R) 14f
CAS Number
1342277-77-3
Smiles
N (C (N[C@H] (C) C1=CC (OC) =CC=C1) =O) C2=NC (=CS2) C=3C=CN=CC3
Molecular Formula
C18H18N4O2S
Molecular Weight
354.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-[(1r)-1-(3-Methoxyphenyl)ethyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea
CAS Number1342277-77-3
PubChem CID56603818
IUPAC Name1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Molecular FormulaC18H18N4O2S
Molecular Weight354.4
XLogP2.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity433
SMILES
C[C@H](C1=CC(=CC=C1)OC)NC(=O)NC2=NC(=CS2)C3=CC=NC=C3
InChI
InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKey
PZUHTMLHMMXBQW-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of 1-[(1r)-1-(3-Methoxyphenyl)ethyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea
CAS: 1342277-77-3
CID: 56603818
Formula: C18H18N4O2S
MW: 354.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass354.11504700
Monoisotopic Mass354.11504700
Topological Polar Surface Area104 Ų
Heavy Atom Count25
Formal Charge0
Complexity433
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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