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Compound Fr12439

CAT: 0931-Fr12439-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12439-02Size:2 mg
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CAS Number
2254-94-6
Bioactivity
Compound Fr12439, with CAS No. 2254-94-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12439 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.
Smiles
Cn1c2ccccc2sc1=S
Molecular Formula
C8H7NS2
Molecular Weight
181.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Methylbenzothiazole-2(3H)-thione

N-Methylbenzothiazole-2-thione is a member of benzothiazoles.

CAS Number2254-94-6
PubChem CID75264
IUPAC Name3-methyl-1,3-benzothiazole-2-thione
Molecular FormulaC8H7NS2
Molecular Weight181.3
XLogP2.6
Topological Polar Surface Area60.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity181
SMILES
CN1C2=CC=CC=C2SC1=S
InChI
InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
InChIKey
IRNRNPNZAKHEAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylbenzothiazole-2(3H)-thione
CAS: 2254-94-6
CID: 75264
Formula: C8H7NS2
MW: 181.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.3
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass181.00199157
Monoisotopic Mass181.00199157
Topological Polar Surface Area60.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity181
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

Related Products

CatalogName
Fr14239-01Compound Fr14239
Fr13439-01Compound Fr13439
Fr12431-01Compound Fr12431
Fr12499-01Compound Fr12499
Fr12438-01Compound Fr12438
Fr12419-01Compound Fr12419
Fr12239-01Compound Fr12239
Fr12432-01Compound Fr12432
Fr12430-01Compound Fr12430
Fr12139-01Compound Fr12139

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HY-U00358Compound 2
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HY-14176-01Compound E
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1898-1000Compound 34
MBS3613725-01Compound 3344
MBS3613444-01Compound W
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