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Compound Fr16619

CAT: 0013-GTR19270132-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270132-02Size:5 mg
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Description
Compound Fr16619, with CAS No. 5700-04-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr16619 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
5700-04-9
Smiles
S=C1NCCCCN1
Molecular Formula
C5H10N2S
Molecular Weight
130.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,3-Diazepane-2-thione
CAS Number5700-04-9
PubChem CID736589
IUPAC Name1,3-diazepane-2-thione
Molecular FormulaC5H10N2S
Molecular Weight130.21
XLogP-0.3
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity82
SMILES
C1CCNC(=S)NC1
InChI
InChI=1S/C5H10N2S/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)
InChIKey
ZLJLVKBAMJHNJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diazepane-2-thione
CAS: 5700-04-9
CID: 736589
Formula: C5H10N2S
MW: 130.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.21
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass130.05646950
Monoisotopic Mass130.05646950
Topological Polar Surface Area56.2 Ų
Heavy Atom Count8
Formal Charge0
Complexity82.4
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
GTR19270131-01Compound Fr16612
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GTR19270005-01Compound Fr13919
GTR19269940-01Compound Fr13618
GTR19269826-01Compound Fr12616
GTR19269764Compound Fr12119
GTR19270152-01Compound Fr16687
GTR19270150-01Compound Fr16684
GTR19270145-01Compound Fr16670

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090
Fr14018-01Compound Fr14018
Fr13991-01Compound Fr13991
Fr13830-01Compound Fr13830
Fr13814-01Compound Fr13814

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