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21076-11-9 molecular structure
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3-amino-1-(4-methylphenyl)thiourea

ChemBase ID: 52025
Molecular Formular: C8H11N3S
Molecular Mass: 181.25804
Monoisotopic Mass: 181.06736837
SMILES and InChIs

SMILES:
NNC(=S)Nc1ccc(cc1)C
Canonical SMILES:
NNC(=S)Nc1ccc(cc1)C
InChI:
InChI=1S/C8H11N3S/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKey:
IEAWRKQVDLFINI-UHFFFAOYSA-N

Cite this record

CBID:52025 http://www.chembase.cn/molecule-52025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(4-methylphenyl)thiourea
IUPAC Traditional name
3-amino-1-(4-methylphenyl)thiourea
Synonyms
4-(p-Tolyl)-3-thiosemicarbazide
4-(4-Methylphenyl)-3-thiosemicarbazide
4-(4-Methylphenyl)-3-thiosemicarbazide
N1-(4-methylphenyl)hydrazine-1-carbothioamide
4-4-甲苯基-3-氨基硫脲
CAS Number
21076-11-9
13278-67-6
MDL Number
MFCD00041302
Beilstein Number
879741
PubChem SID
162056788
PubChem CID
737132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.569674  H Acceptors
H Donor LogD (pH = 5.5) 1.9778634 
LogD (pH = 7.4) 1.9813634  Log P 1.984226 
Molar Refractivity 57.1139 cm3 Polarizability 21.08338 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)
Melting Point
135-136°C expand Show data source
135-136°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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