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Isatin-ß-thiosemicarbazone

CAT: 0127-BUP09128-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09128-01Size:5 mg
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CAS Number
27830-79-1
Synonyms
IBT
Purity
=98%
Smiles
NC(=S)N\N=C1/C(=O)NC2=CC=CC=C12

Chemical Information

Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-

See also: Isatin thiosemicarbazone (annotation moved to).

CAS Number27830-79-1
PubChem CID690109
IUPAC Name(2-hydroxy-1H-indol-3-yl)iminothiourea
Molecular FormulaC9H8N4OS
Molecular Weight220.25
XLogP2.1
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity283
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)N
InChI
InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15)
InChIKey
PEYNLAQGUNUQLY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CAS: 27830-79-1
CID: 690109
Formula: C9H8N4OS
MW: 220.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.25
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass220.04188206
Monoisotopic Mass220.04188206
Topological Polar Surface Area119 Ų
Heavy Atom Count15
Formal Charge0
Complexity283
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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Alternative Products

CatalogName
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I04639-01Isatin-b-thiosemicarbazone
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