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Compound Fr13152

CAT: 0013-GTR19269883-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269883-02Size:5 mg
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Description
Compound Fr13152, with CAS No. 485381-49-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13152 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
485381-49-5
Smiles
CN (C) C (=S) Nc1cc (C) ccc1C
Molecular Formula
C11H16N2S
Molecular Weight
208.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N'-(2,5-dimethylphenyl)-N,N-dimethylthiourea
CAS Number485381-49-5
PubChem CID2731441
IUPAC Name3-(2,5-dimethylphenyl)-1,1-dimethylthiourea
Molecular FormulaC11H16N2S
Molecular Weight208.33
XLogP2.1
Topological Polar Surface Area47.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity203
SMILES
CC1=CC(=C(C=C1)C)NC(=S)N(C)C
InChI
InChI=1S/C11H16N2S/c1-8-5-6-9(2)10(7-8)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14)
InChIKey
PLEQLRPCCKRYJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N'-(2,5-dimethylphenyl)-N,N-dimethylthiourea
CAS: 485381-49-5
CID: 2731441
Formula: C11H16N2S
MW: 208.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.33
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass208.10341969
Monoisotopic Mass208.10341969
Topological Polar Surface Area47.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity203
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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