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66298-09-7 molecular structure
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3-amino-1-(2,4-dimethylphenyl)thiourea

ChemBase ID: 85395
Molecular Formular: C9H13N3S
Molecular Mass: 195.28462
Monoisotopic Mass: 195.08301843
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)C)C)C(=S)NN
Canonical SMILES:
NNC(=S)Nc1ccc(cc1C)C
InChI:
InChI=1S/C9H13N3S/c1-6-3-4-8(7(2)5-6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKey:
YTRJQDFRZLKDHZ-UHFFFAOYSA-N

Cite this record

CBID:85395 http://www.chembase.cn/molecule-85395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2,4-dimethylphenyl)thiourea
IUPAC Traditional name
3-amino-1-(2,4-dimethylphenyl)thiourea
Synonyms
4-(2,4-Dimethylphenyl)-3-thiosemicarbazide
N1-(2,4-dimethylphenyl)hydrazine-1-carbothioamide
4-(2,4-二甲基苯基 )-3-氨基硫脲
CAS Number
66298-09-7
EC Number
000-000-0
MDL Number
MFCD00041279
Beilstein Number
2644678
PubChem SID
162072511
PubChem CID
737131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.545831  H Acceptors
H Donor LogD (pH = 5.5) 2.4912832 
LogD (pH = 7.4) 2.4946284  Log P 2.4976473 
Molar Refractivity 62.1551 cm3 Polarizability 22.850204 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
150-152°C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 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
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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