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5351-69-9 molecular structure
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3-amino-1-phenylthiourea

ChemBase ID: 27375
Molecular Formular: C7H9N3S
Molecular Mass: 167.23146
Monoisotopic Mass: 167.0517183
SMILES and InChIs

SMILES:
C(=S)(Nc1ccccc1)NN
Canonical SMILES:
NNC(=S)Nc1ccccc1
InChI:
InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChIKey:
KKIGUVBJOHCXSP-UHFFFAOYSA-N

Cite this record

CBID:27375 http://www.chembase.cn/molecule-27375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-phenylthiourea
IUPAC Traditional name
4-phenylthiosemicarbazide
Synonyms
N-Phenylhydrazinecarbothioamide
N-Phenyl-hydrazinecarbothioamide
USAF-EK-5426, USAF-EL-45
4-Phenylthiosemicarbazide
4-PHENYLTHIOSEMICARBAZIDE
4-Phenylthiosemicarbazide 98%
4-Phenyl-3-thiosemicarbazide
4-苯基-3-氨基硫脲
4-苯基-3-硫代氨基脲
CAS Number
5351-69-9
EC Number
226-329-1
MDL Number
MFCD00007615
Beilstein Number
608285
PubChem SID
160990682
24848018
PubChem CID
730679
Chemspider ID
638258
Wikipedia Title
4-Phenylthiosemicarbazide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.553384  H Acceptors
H Donor LogD (pH = 5.5) 1.4644407 
LogD (pH = 7.4) 1.4678361  Log P 1.4708046 
Molar Refractivity 52.0727 cm3 Polarizability 19.317537 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White to light yellow crystalline powder expand Show data source
Melting Point
136-140°C expand Show data source
138 - 141°C expand Show data source
138-140 °C(lit.) expand Show data source
Boiling Point
308°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
RTECS
VT4025000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36/37-45 expand Show data source
45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5NHCSNHNH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216642 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 131482 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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