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Isatin-b-thiosemicarbazone

CAT: 0286-I04639-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0286-I04639-01Size:2 g
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CAS Number
487-16-1
Synonyms
2,3-Indoledione 3-Thiosemicarbazone
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00043581
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

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

See also: Isatin thiosemicarbazone (annotation moved to).

CAS Number487-16-1
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: 487-16-1
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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