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Compound Fr12432

CAT: 0931-Fr12432-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12432-02Size:25 mg
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CAS Number
15884-65-8
Bioactivity
Compound Fr12432, with CAS No. 15884-65-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12432 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
NC(=S)C1=CC2=C(OCO2)C=C1
Molecular Formula
C8H7NO2S
Molecular Weight
181.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2H-1,3-benzodioxole-5-carbothioamide
CAS Number15884-65-8
PubChem CID2776126
IUPAC Name1,3-benzodioxole-5-carbothioamide
Molecular FormulaC8H7NO2S
Molecular Weight181.21
XLogP1.1
Topological Polar Surface Area76.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity197
SMILES
C1OC2=C(O1)C=C(C=C2)C(=S)N
InChI
InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
InChIKey
YHXXBQMLJHUUJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2H-1,3-benzodioxole-5-carbothioamide
CAS: 15884-65-8
CID: 2776126
Formula: C8H7NO2S
MW: 181.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.21
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass181.01974964
Monoisotopic Mass181.01974964
Topological Polar Surface Area76.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity197
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
Fr12462-01Compound Fr12462
Fr12452-01Compound Fr12452
Fr13432-01Compound Fr13432
Fr12431-01Compound Fr12431
Fr14432-01Compound Fr14432
Fr12932-01Compound Fr12932
Fr12492-01Compound Fr12492
Fr12438-01Compound Fr12438
Fr12430-01Compound Fr12430
Fr12832-01Compound Fr12832

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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